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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:19:05 UTC
Update Date2021-09-26 22:56:56 UTC
HMDB IDHMDB0247311
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
Description71233-25-5 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 71233-25-5. 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
Thumb
Synonyms
ValueSource
1-Tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylic acidGenerator
Chemical FormulaC13H21NO5
Average Molecular Weight271.313
Monoisotopic Molecular Weight271.14197278
IUPAC Name1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
Traditional Name1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
CAS Registry NumberNot 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 KeyWCTXJAXKORIYNA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinecarboxylic acids and derivatives
Direct ParentPiperidinecarboxylic 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1ALOGPS
logP1.36ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.24ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.03 m³·mol⁻¹ChemAxon
Polarizability28.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+173.92130932474
DeepCCS[M-H]-171.56330932474
DeepCCS[M-2H]-204.44930932474
DeepCCS[M+Na]+180.01430932474
AllCCS[M+H]+161.132859911
AllCCS[M+H-H2O]+157.832859911
AllCCS[M+NH4]+164.132859911
AllCCS[M+Na]+164.932859911
AllCCS[M-H]-166.032859911
AllCCS[M+Na-2H]-166.632859911
AllCCS[M+HCOO]-167.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylateCCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C2393.6Standard polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylateCCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C1583.7Standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylateCCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C1812.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC11976.0Semi standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC11963.9Standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC12424.4Standard polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C1920.6Semi standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C1822.6Standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C2553.3Standard polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC12186.3Semi standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC12136.4Standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC12514.4Standard polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2129.4Semi standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C1995.3Standard non polar33892256
1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2616.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9500000000-38b5da636ee562ddaf712021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 10V, Positive-QTOFsplash10-00di-0490000000-f2b1bb7402756afc90d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 20V, Positive-QTOFsplash10-00di-0920000000-25f048697c0a32ded94b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 40V, Positive-QTOFsplash10-004j-6910000000-ce99916c9d60d93d6c252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 10V, Negative-QTOFsplash10-00di-0090000000-adc1dd865c4068f204e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 20V, Negative-QTOFsplash10-00di-2590000000-2c99109ed6b56b7f8f502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 40V, Negative-QTOFsplash10-006y-9700000000-f64a5d4d6bb28e9a3caf2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13336014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15852989
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]