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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:59 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039671

Secondary Accession Numbers

HMDB39671

Metabolite Identification

Common Name

5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one

Description

5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. 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 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one.

Structure

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

HMDB0039671
     RDKit          3D
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one
 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.9948   -2.5023    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.3062    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.1447    0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.0818   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    2.0185   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    1.2616    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1852   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.7078   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.9687   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.6194   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.1140    0.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.1344    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.4019    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.3819   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    1.2333   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.0823    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.2482    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.0477   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -3.1838    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.1848    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.5077    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.0217   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.9697    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.1811   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    1.4899   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    1.4491    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.4384   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.8762    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.3868   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -2.8041   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.7199   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.2262    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.3427    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.9469    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.4238    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    1.2156   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    2.4372   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.9783   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    2.1579   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16  2  1  0
  7  3  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 02241219472D          

 17 19  0  0  0  0            999 V2000
   -0.4077   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -0.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039671

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CC=C(N2CCCC2)C1=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3

> <INCHI_KEY>
LHZWOGDJILLEFO-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O

> <MOLECULAR_WEIGHT>
234.3373

> <EXACT_MASS>
234.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.2655041245755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-bis(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7832802609999998

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.05370778732075

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
71.44820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5-bis(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039671
     RDKit          3D
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one
 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.9948   -2.5023    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.3062    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.1447    0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.0818   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    2.0185   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    1.2616    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1852   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.7078   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.9687   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.6194   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.1140    0.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.1344    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.4019    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.3819   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    1.2333   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.0823    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.2482    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.0477   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -3.1838    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.1848    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.5077    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.0217   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.9697    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.1811   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    1.4899   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    1.4491    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.4384   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.8762    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.3868   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -2.8041   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.7199   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.2262    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.3427    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.9469    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.4238    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    1.2156   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    2.4372   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.9783   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    2.1579   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16  2  1  0
  7  3  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.761  -1.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.779  -1.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.254  -0.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.006   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.241  -0.490   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.717  -0.013   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.006   1.953   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.706  -0.015   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.329  -1.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.964  -0.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.209  -0.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.729   1.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.184   1.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.181   1.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.726   1.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.209  -0.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.964  -0.927   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    4    8    9                                             
CONECT    6    3   10   13                                                  
CONECT    7    4                                                            
CONECT    8    5   14   17                                                  
CONECT    9    5                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    6   12                                                       
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    8   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0039671
HETATM    1  C1  UNL     1      -1.995  -2.502   0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.265  -1.306   0.212  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.017  -0.145   0.116  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.438   1.082  -0.178  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.624   2.019  -0.387  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.818   1.262   0.141  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.392  -0.185  -0.108  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.755  -1.708  -1.154  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.523  -0.969  -1.267  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.951  -0.619  -0.071  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.171   0.114   0.158  1.00  0.00           N  
HETATM   12  C10 UNL     1       3.118  -0.134   1.199  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.446   0.402   0.725  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.098   1.382  -0.355  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.623   1.233  -0.650  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.007  -1.082   0.941  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.241  -1.248   2.156  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.486  -3.048  -0.064  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.297  -3.184   1.291  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.741  -2.185   1.548  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.750   1.508   0.582  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.899   1.022  -1.152  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.458   2.970   0.160  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.798   2.181  -1.472  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.752   1.490  -0.380  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.871   1.449   1.236  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.601  -0.438  -1.169  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.961  -0.876   0.529  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.484  -1.387  -1.942  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.589  -2.804  -1.177  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.075  -0.720  -2.185  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.264  -1.226   1.369  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.797   0.343   2.151  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.002   0.947   1.529  1.00  0.00           H  
HETATM   35  H18 UNL     1       5.104  -0.424   0.351  1.00  0.00           H  
HETATM   36  H19 UNL     1       4.704   1.216  -1.267  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.309   2.437  -0.045  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.490   0.978  -1.733  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.070   2.158  -0.442  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    8   16
CONECT    3    4    7
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7   27   28
CONECT    8    9   29   30
CONECT    9   10   10   31
CONECT   10   11   16
CONECT   11   12   15
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   38   39
CONECT   16   17   17
END

HMDB0039671
     RDKit          3D
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one
 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.9948   -2.5023    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.3062    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.1447    0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.0818   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    2.0185   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    1.2616    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1852   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.7078   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.9687   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.6194   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.1140    0.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.1344    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.4019    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.3819   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    1.2333   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.0823    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.2482    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.0477   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -3.1838    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.1848    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.5077    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.0217   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.9697    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.1811   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    1.4899   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    1.4491    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.4384   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.8762    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.3868   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -2.8041   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.7199   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.2262    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.3427    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.9469    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.4238    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    1.2156   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    2.4372   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.9783   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    2.1579   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16  2  1  0
  7  3  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂N₂O

Average Molecular Weight

234.3373

Monoisotopic Molecular Weight

234.173213336

IUPAC Name

5-methyl-2,5-bis(pyrrolidin-1-yl)cyclopent-2-en-1-one

Traditional Name

5-methyl-2,5-bis(pyrrolidin-1-yl)cyclopent-2-en-1-one

CAS Registry Number

97826-64-7

SMILES

CC1(CC=C(N2CCCC2)C1=O)N1CCCC1

InChI Identifier

InChI=1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3

InChI Key

LHZWOGDJILLEFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. 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

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

N-alkylpyrrolidine
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Azacycle
Enamine
Organic nitrogen compound
Carbonyl group
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039671)
Cytoplasm (HMDB: HMDB0039671)

Source

Exogenous

Food

Food (HMDB: HMDB0039671)

Not Available

Nutrient (HMDB: HMDB0039671)

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	987 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	26.5 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.78	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.45 m³·mol⁻¹	ChemAxon
Polarizability	27.27 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	156.595	31661259
DarkChem	[M-H]-	151.606	31661259
DeepCCS	[M+H]+	157.079	30932474
DeepCCS	[M-H]-	154.721	30932474
DeepCCS	[M-2H]-	188.348	30932474
DeepCCS	[M+Na]+	163.309	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	159.5	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	159.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one	CC1(CC=C(N2CCCC2)C1=O)N1CCCC1	2694.2	Standard polar	33892256
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one	CC1(CC=C(N2CCCC2)C1=O)N1CCCC1	1963.0	Standard non polar	33892256
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one	CC1(CC=C(N2CCCC2)C1=O)N1CCCC1	1932.0	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 - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdj-6950000000-73869d9754268154cb44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-000i-0090000000-76a59df75c0fb775c4f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-0ab9-2910000000-83e2dfcd2219d07f1cf7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-05fu-9400000000-c9083ae7bfba0714b60e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-001i-0190000000-32ddc5629675a27aa2ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-001i-2290000000-e247fa11e9ea39185cc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-05fr-9630000000-bd35449124fa7d9d537c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-001i-0090000000-c4186eaf338540ac00a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-001i-1190000000-0929d1e8adcc4400d7b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-014i-9520000000-3daf00960f10249b838f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-01p9-0890000000-2db3717ca89688e5c1d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-03dr-1950000000-754ef9c77e85a7069792	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-0002-9820000000-b64d443239ee1dfa518a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB019300

KNApSAcK ID

Not Available

Chemspider ID

35014852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86131855

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879261

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one (HMDB0039671)

MOL for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

3D MOL for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

3D SDF for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

3D-SDF for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

PDB for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

3D PDB for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

SMILES for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

INCHI for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

Structure for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

3D Structure for HMDB0039671 (5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra