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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:37:33 UTC

Update Date

2021-09-26 23:08:18 UTC

HMDB ID

HMDB0254362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-

Description

1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-, also known as 3-methoxycarbonyl-2,2,5,5-tetramethylpyrrolidine-1-yloxy or mcproxyl, belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl- 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

HMDB0254362
     RDKit          3D
1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.9331   -1.1066    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.7622    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.0863    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.5431   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    0.4568    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.8608    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.8866   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -2.1736   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.8613    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.2579   -0.9659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.6987   -1.7609 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3065    1.2707   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.9653    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    2.3359   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -2.1644   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -0.9819    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.4259   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.9546    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.8551    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.7390    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.9663   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -2.0753   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -2.5378   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.4159   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.3437    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.9117    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    3.0726    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7856    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.6422    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    2.6212   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    3.2788   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.0979   -1.8507 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
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  RAD  1  11   2
M  END

  Mrv1652309112115372D          

 14 14  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  RAD  1   7   2
M  END
> <DATABASE_ID>
HMDB0254362

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1CC(C)(C)N([O])C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h7H,6H2,1-5H3

> <INCHI_KEY>
MZCJOXPCRWIKNU-UHFFFAOYSA-N

> <FORMULA>
C10H18NO3

> <MOLECULAR_WEIGHT>
200.258

> <EXACT_MASS>
200.128668444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.627083118024064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(methoxycarbonyl)-2,2,5,5-tetramethylpyrrolidin-1-yl]oxidanyl

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.834905994333333

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.495298151216807

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
51.846300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methoxycarbonyl)-2,2,5,5-tetramethylpyrrolidin-1-yloxidanyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254362
     RDKit          3D
1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.9331   -1.1066    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.7622    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.0863    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.5431   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    0.4568    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.8608    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.8866   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -2.1736   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.8613    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.2579   -0.9659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.6987   -1.7609 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3065    1.2707   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.9653    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    2.3359   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -2.1644   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -0.9819    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.4259   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.9546    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.8551    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.7390    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.9663   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -2.0753   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -2.5378   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.4159   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.3437    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.9117    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    3.0726    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7856    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.6422    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    2.6212   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    3.2788   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.0979   -1.8507 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
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  RAD  1  11   2
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       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.113  -1.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.110  -0.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.014  -4.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8    9                                             
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0254362
HETATM    1  C1  UNL     1       3.933  -1.107   0.229  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.710  -0.762   0.853  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.794   0.086   0.248  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.080   0.543  -0.875  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.514   0.457   0.881  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.266  -0.861   1.021  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.170  -0.887  -0.188  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.994  -2.174  -0.973  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.602  -0.861   0.295  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.821   0.258  -0.966  1.00  0.00           N  
HETATM   11  O3  UNL     1      -1.801   0.699  -1.761  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.306   1.271  -0.066  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.443   1.965   0.680  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.465   2.336  -0.780  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.836  -2.164  -0.121  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.798  -0.982   0.910  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.057  -0.426  -0.638  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.624   0.955   1.855  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.843  -0.855   1.955  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.400  -1.739   0.955  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.646  -2.966  -0.528  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.302  -2.075  -2.023  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.046  -2.538  -0.890  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.262  -0.416  -0.465  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.676  -0.344   1.281  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.904  -1.912   0.489  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.296   3.073   0.705  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.407   1.786   0.207  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.411   1.642   1.744  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.353   2.621  -0.193  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.152   3.279  -0.862  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.693   2.098  -1.851  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   18
CONECT    6    7   19   20
CONECT    7    8    9   10
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   11   12
CONECT   12   13   14
CONECT   13   27   28   29
CONECT   14   30   31   32
END

HMDB0254362
     RDKit          3D
1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.9331   -1.1066    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.7622    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.0863    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.5431   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    0.4568    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.8608    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.8866   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -2.1736   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.8613    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    0.2579   -0.9659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.6987   -1.7609 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3065    1.2707   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.9653    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    2.3359   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -2.1644   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -0.9819    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.4259   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.9546    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.8551    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.7390    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.9663   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -2.0753   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -2.5378   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.4159   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.3437    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.9117    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    3.0726    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7856    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.6422    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    2.6212   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    3.2788   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.0979   -1.8507 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
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  RAD  1  11   2
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methoxycarbonyl-2,2,5,5-tetramethylpyrrolidine-1-yloxy	HMDB
MCPROXYL	HMDB
MC-PROXYL	MeSH

Chemical Formula

C₁₀H₁₈NO₃

Average Molecular Weight

200.258

Monoisotopic Molecular Weight

200.128668444

IUPAC Name

[3-(methoxycarbonyl)-2,2,5,5-tetramethylpyrrolidin-1-yl]oxidanyl

Traditional Name

3-(methoxycarbonyl)-2,2,5,5-tetramethylpyrrolidin-1-yloxidanyl

CAS Registry Number

Not Available

SMILES

COC(=O)C1CC(C)(C)N([O])C1(C)C

InChI Identifier

InChI=1S/C10H18NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h7H,6H2,1-5H3

InChI Key

MZCJOXPCRWIKNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidine carboxylic acids and derivatives

Direct Parent

Pyrrolidine carboxylic acids

Alternative Parents

Substituents

Pyrrolidine carboxylic acid
Methyl ester
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.32	ALOGPS
logP	0.83	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.85 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.739	30932474
DeepCCS	[M-H]-	149.344	30932474
DeepCCS	[M-2H]-	182.436	30932474
DeepCCS	[M+Na]+	157.765	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-	COC(=O)C1CC(C)(C)N([O])C1(C)C	1792.5	Standard polar	33892256
1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-	COC(=O)C1CC(C)(C)N([O])C1(C)C	1281.2	Standard non polar	33892256
1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-	COC(=O)C1CC(C)(C)N([O])C1(C)C	1316.5	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-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-6729a433946ace1b6e42	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

9053436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10878167

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-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl- (HMDB0254362)

MOL for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

3D MOL for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

3D SDF for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

3D-SDF for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

PDB for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

3D PDB for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

SMILES for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

INCHI for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

Structure for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

3D Structure for HMDB0254362 (1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra