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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:19:05 UTC

Update Date

2021-09-26 22:56:56 UTC

HMDB ID

HMDB0247311

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate

Description

1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. Based on a literature review very few articles have been published on 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 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

HMDB0247311
     RDKit          3D
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.6850   -1.2851    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.4193   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.0678   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.6264   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.9859    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.9876   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.2314   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.6218    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    0.4937    0.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.5819    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.5385    1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -0.3934    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.3361    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -1.5774   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.9152   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -0.4648    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.4871    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.9382    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    3.1409    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -1.6300    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -0.7594    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -2.2056    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.9807   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    0.4626   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.5136   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.1014   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.0908   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.2900   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.2145    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.4530   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.4235   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.6813   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    0.7053   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.2905   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    1.6829    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.8657    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.5481    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.1043    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    2.3165    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.9824    2.0111 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
M  END

  Mrv1652309112102192D          

 19 19  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    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  2  0  0  0  0
  4  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247311

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3

> <INCHI_KEY>
WCTXJAXKORIYNA-UHFFFAOYSA-N

> <FORMULA>
C13H21NO5

> <MOLECULAR_WEIGHT>
271.313

> <EXACT_MASS>
271.14197278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.693136843193688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3623072699999992

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.235875455202383

> <JCHEM_PKA_STRONGEST_BASIC>
-7.087794161601787

> <JCHEM_POLAR_SURFACE_AREA>
72.91

> <JCHEM_REFRACTIVITY>
68.0289

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247311
     RDKit          3D
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.6850   -1.2851    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.4193   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.0678   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.6264   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.9859    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.9876   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.2314   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.6218    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    0.4937    0.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.5819    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.5385    1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -0.3934    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.3361    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -1.5774   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.9152   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -0.4648    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.4871    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.9382    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    3.1409    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -1.6300    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -0.7594    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -2.2056    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.9807   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    0.4626   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.5136   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.1014   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.0908   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.2900   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.2145    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.4530   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.4235   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.6813   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    0.7053   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.2905   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    1.6829    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.8657    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.5481    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.1043    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    2.3165    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.9824    2.0111 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.540  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0247311
HETATM    1  C1  UNL     1       5.685  -1.285   0.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.667  -0.419  -0.625  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.361  -0.068  -1.033  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.466   0.626  -0.269  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.816   0.986   0.886  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.092   0.988  -0.717  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.269  -0.231  -1.045  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.303  -0.622   0.011  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.372   0.494   0.641  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.787   0.582   0.644  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.401   1.538   1.183  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.574  -0.393   0.045  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.968  -0.336   0.030  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.464  -1.577  -0.714  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.532   0.915  -0.567  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.454  -0.465   1.469  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.484   1.487   1.253  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.431   1.938   0.171  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.614   3.141   0.078  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.680  -1.630   0.909  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.180  -0.759   1.464  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.297  -2.206   0.441  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.131  -0.981  -1.463  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.306   0.463  -0.431  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.251   1.514  -1.707  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.701  -0.101  -2.008  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.952  -1.091  -1.233  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.462  -1.290  -0.448  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.770  -1.214   0.839  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.303  -2.453  -0.032  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.555  -1.424  -0.903  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.882  -1.681  -1.638  1.00  0.00           H  
HETATM   33  H14 UNL     1      -5.576   0.705  -0.922  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.968   1.291  -1.425  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.654   1.683   0.233  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.487  -0.866   1.511  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.388   0.548   1.914  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.729  -1.104   1.994  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.049   2.317   1.707  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.147   0.982   2.011  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   18   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   17
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   15   16
CONECT   14   30   31   32
CONECT   15   33   34   35
CONECT   16   36   37   38
CONECT   17   18   39   40
CONECT   18   19   19
END

HMDB0247311
     RDKit          3D
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
 40 40  0  0  0  0  0  0  0  0999 V2000
    5.6850   -1.2851    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.4193   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.0678   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.6264   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.9859    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.9876   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.2314   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -0.6218    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    0.4937    0.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.5819    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.5385    1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -0.3934    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.3361    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -1.5774   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.9152   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -0.4648    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.4871    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.9382    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    3.1409    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -1.6300    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -0.7594    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -2.2056    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.9807   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    0.4626   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.5136   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.1014   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.0908   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.2900   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.2145    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.4530   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -1.4235   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.6813   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    0.7053   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.2905   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    1.6829    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.8657    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.5481    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.1043    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    2.3165    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.9824    2.0111 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylic acid	Generator

Chemical Formula

C₁₃H₂₁NO₅

Average Molecular Weight

271.313

Monoisotopic Molecular Weight

271.14197278

IUPAC Name

1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate

Traditional Name

1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C

InChI Identifier

InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3

InChI Key

WCTXJAXKORIYNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxylic acids

Alternative Parents

Substituents

Piperidinecarboxylic acid
Piperidinone
1,3-dicarbonyl compound
Carbamic acid ester
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
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	ALOGPS
logP	1.36	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.03 m³·mol⁻¹	ChemAxon
Polarizability	28.69 Å³	ChemAxon
Number of Rings	1	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]+	173.921	30932474
DeepCCS	[M-H]-	171.563	30932474
DeepCCS	[M-2H]-	204.449	30932474
DeepCCS	[M+Na]+	180.014	30932474
AllCCS	[M+H]+	161.1	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate	CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C	2393.6	Standard polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate	CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C	1583.7	Standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate	CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C	1812.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1	CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC1	1976.0	Semi standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1	CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC1	1963.9	Standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1	CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC1	2424.4	Standard polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2	CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C	1920.6	Semi standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2	CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C	1822.6	Standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2	CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C	2553.3	Standard polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC1	2186.3	Semi standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC1	2136.4	Standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC1	2514.4	Standard polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2	CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2129.4	Semi standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2	CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	1995.3	Standard non polar	33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2	CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2616.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500000000-38b5da636ee562ddaf71	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 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 - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 10V, Positive-QTOF	splash10-00di-0490000000-f2b1bb7402756afc90d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 20V, Positive-QTOF	splash10-00di-0920000000-25f048697c0a32ded94b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 40V, Positive-QTOF	splash10-004j-6910000000-ce99916c9d60d93d6c25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 10V, Negative-QTOF	splash10-00di-0090000000-adc1dd865c4068f204e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 20V, Negative-QTOF	splash10-00di-2590000000-2c99109ed6b56b7f8f50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 40V, Negative-QTOF	splash10-006y-9700000000-f64a5d4d6bb28e9a3caf	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

13336014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15852989

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-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate (HMDB0247311)

MOL for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

3D MOL for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

3D SDF for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

3D-SDF for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

PDB for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

3D PDB for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

SMILES for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

INCHI for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

Structure for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

3D Structure for HMDB0247311 (1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra