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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:04:29 UTC

Update Date

2021-09-26 23:05:51 UTC

HMDB ID

HMDB0252928

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-

Description

1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-, also known as 1-((3,4-dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine or methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113042D          

 27 29  0  0  0  0            999 V2000
    0.6078   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0252928
     RDKit          3D
1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinyl...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.1719    4.8659    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    3.8866    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    2.7170    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    2.6138   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    1.7363    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.8876    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    1.6903    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.5018    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.2559    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -0.7551   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.1769    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.8151   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.0082    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.3938    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    0.0011   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -0.4971   -1.5465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    0.7996   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.3334   -3.3350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.1994   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.3411    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.5124   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.2408   -0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -3.4025   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -4.5135   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -3.8936    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -2.7198    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.5552   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478    5.5359    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    5.5080   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    4.4228    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    1.0881    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.8991    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.5435    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.5366    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.3289    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1959    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -0.3242    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -1.0206    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.8330   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.6561    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -1.2730   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -2.2300   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.1451   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -3.6463   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -5.3055   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.8971   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5710    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -3.5428    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.9562    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.9919    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    0.8986   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.0048   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27  5  1  0
 19 12  1  0
 26 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv1652309112113042D          

 27 29  0  0  0  0            999 V2000
    0.6078   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252928

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3

> <INCHI_KEY>
HJUAKZYKCANOOZ-UHFFFAOYSA-N

> <FORMULA>
C19H25Cl2N3O3

> <MOLECULAR_WEIGHT>
414.33

> <EXACT_MASS>
413.1272971

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78529019324975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.637007087333334

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.334865332386904

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
105.76599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252928
     RDKit          3D
1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinyl...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.1719    4.8659    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    3.8866    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    2.7170    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    2.6138   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    1.7363    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.8876    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    1.6903    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.5018    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.2559    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -0.7551   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.1769    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.8151   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.0082    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.3938    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    0.0011   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -0.4971   -1.5465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    0.7996   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.3334   -3.3350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.1994   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.3411    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.5124   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.2408   -0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -3.4025   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -4.5135   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -3.8936    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -2.7198    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.5552   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478    5.5359    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    5.5080   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    4.4228    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    1.0881    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.8991    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.5435    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.5366    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.3289    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1959    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -0.3242    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -1.0206    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.8330   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.6561    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -1.2730   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -2.2300   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.1451   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -3.6463   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -5.3055   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.8971   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5710    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -3.5428    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.9562    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.9919    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    0.8986   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.0048   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27  5  1  0
 19 12  1  0
 26 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.134  -5.505   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.468  -4.735   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.468  -3.195   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.134  -2.425   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.469  -0.885   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.469  -2.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.803  -4.735   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.049  -5.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.573  -7.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.033  -7.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.557  -5.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.137  -0.885   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.470   4.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.804   3.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.804   2.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.470   1.425   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      13.138   4.505   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      10.470   6.045   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0252928
HETATM    1  C1  UNL     1      -4.172   4.866   0.364  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.246   3.887   0.799  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.001   2.717   0.067  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.672   2.614  -1.006  1.00  0.00           O  
HETATM    5  N1  UNL     1      -2.085   1.736   0.487  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.343   1.888   1.709  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.120   1.690   1.416  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.321   0.502   0.610  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.623   0.256   0.129  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.834  -0.755  -0.565  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.701   1.177   0.443  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.011   0.815  -0.112  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.829   0.008   0.676  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.079  -0.394   0.256  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.562   0.001  -0.981  1.00  0.00           C  
HETATM   16 CL1  UNL     1       8.159  -0.497  -1.546  1.00  0.00          CL  
HETATM   17  C11 UNL     1       5.739   0.800  -1.748  1.00  0.00           C  
HETATM   18 CL2  UNL     1       6.301   1.333  -3.335  1.00  0.00          CL  
HETATM   19  C12 UNL     1       4.495   1.199  -1.330  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.819  -0.341   0.359  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.588  -1.512  -0.520  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.838  -2.241  -0.657  1.00  0.00           N  
HETATM   23  C15 UNL     1      -1.696  -3.402  -1.505  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.505  -4.514  -0.884  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.229  -3.894   0.302  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.326  -2.720   0.618  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.878   0.555  -0.310  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.348   5.536   1.256  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.783   5.508  -0.439  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.165   4.423   0.134  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.679   1.088   2.401  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.448   2.899   2.155  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.671   1.544   2.369  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.533   2.537   0.821  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.829   1.329   1.545  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.401   2.196   0.062  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.500  -0.324   1.643  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.730  -1.021   0.853  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.842   1.833  -1.937  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.261  -0.656   1.321  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.208  -1.273  -1.520  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.119  -2.230  -0.049  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.148  -3.145  -2.493  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.623  -3.646  -1.590  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.799  -5.305  -0.558  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.277  -4.897  -1.594  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.256  -4.571   1.178  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.239  -3.543   0.001  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.957  -1.956   1.119  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.510  -2.992   1.307  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.487   0.899  -1.308  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.814  -0.005  -0.411  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   27
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   12   35   36
CONECT   12   13   13   19
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   17
CONECT   17   18   19   19
CONECT   19   39
CONECT   20   21   27   40
CONECT   21   22   41   42
CONECT   22   23   26
CONECT   23   24   43   44
CONECT   24   25   45   46
CONECT   25   26   47   48
CONECT   26   49   50
CONECT   27   51   52
END

HMDB0252928
     RDKit          3D
1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinyl...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.1719    4.8659    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    3.8866    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    2.7170    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    2.6138   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    1.7363    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.8876    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    1.6903    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.5018    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.2559    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -0.7551   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.1769    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.8151   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.0082    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.3938    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    0.0011   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -0.4971   -1.5465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    0.7996   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.3334   -3.3350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.1994   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.3411    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.5124   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.2408   -0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -3.4025   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -4.5135   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -3.8936    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -2.7198    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.5552   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478    5.5359    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    5.5080   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    4.4228    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    1.0881    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.8991    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.5435    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.5366    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.3289    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1959    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -0.3242    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -1.0206    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.8330   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.6561    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -1.2730   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -2.2300   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.1451   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -3.6463   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -5.3055   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.8971   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5710    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -3.5428    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.9562    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.9919    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    0.8986   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.0048   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27  5  1  0
 19 12  1  0
 26 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((3,4-Dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine	HMDB
GR 89696, (R)-Isomer, (e)-2-butenedioate (1:1)	HMDB
Methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate	HMDB

Chemical Formula

C₁₉H₂₅Cl₂N₃O₃

Average Molecular Weight

414.33

Monoisotopic Molecular Weight

413.1272971

IUPAC Name

methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate

Traditional Name

methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3

InChI Key

HJUAKZYKCANOOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Piperazine-1-carboxylic acid
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
N-alkylpyrrolidine
1,4-diazinane
Piperazine
Carbamic acid ester
Tertiary carboxylic acid amide
Pyrrolidine
Methylcarbamate
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	2.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.77 m³·mol⁻¹	ChemAxon
Polarizability	42.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.011	30932474
DeepCCS	[M-H]-	189.653	30932474
DeepCCS	[M-2H]-	223.865	30932474
DeepCCS	[M+Na]+	199.218	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7544 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1631.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	563.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	486.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	149.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1092.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	446.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1624.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	49.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-	COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	4150.1	Standard polar	33892256
1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-	COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	3012.8	Standard non polar	33892256
1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-	COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	3286.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-4910000000-7c85b9c1fa10ea7a4ccf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 35V, Positive-QTOF	splash10-0006-0409400000-fd9f25fbd36676bb678c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 10V, Positive-QTOF	splash10-03di-0012900000-b9d622658a3432726519	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 20V, Positive-QTOF	splash10-03e9-3339400000-cdccea12773dc21525c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 40V, Positive-QTOF	splash10-0a7r-4593000000-794d578dcd09aa78ba39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 10V, Negative-QTOF	splash10-03di-0049700000-0b33f2f1dcfbbbc7a08c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 20V, Negative-QTOF	splash10-03e9-0195200000-582f4c4cc6f517678049	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- 40V, Negative-QTOF	splash10-069r-2192000000-0d54ec5d97ece0b89ce4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3505

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)- (HMDB0252928)

MOL for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

3D MOL for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

3D SDF for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

3D-SDF for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

PDB for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

3D PDB for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

SMILES for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

INCHI for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

Structure for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

3D Structure for HMDB0252928 (1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra