Record Information
Version1.0
Creation date2010-04-08 22:14:16 UTC
Update date2015-07-21 06:34:51 UTC
Primary IDFDB019315
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
Descriptiontrans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which 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 trans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one.
CAS Number97826-63-6
Structure
Thumb
Synonyms
SynonymSource
4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one; trans-formdb_source
Predicted Properties
PropertyValueSource
Water Solubility88.6 g/LALOGPS
logP1.77ALOGPS
logP1.94ChemAxon
logS-0.31ALOGPS
pKa (Strongest Basic)5.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.1 m³·mol⁻¹ChemAxon
Polarizability20.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H17NO
IUPAC name4,5-dimethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
InChI IdentifierInChI=1S/C11H17NO/c1-8-7-10(11(13)9(8)2)12-5-3-4-6-12/h7-9H,3-6H2,1-2H3
InChI KeyQIZMUNLEIQZDBA-UHFFFAOYSA-N
Isomeric SMILESCC1C=C(N2CCCC2)C(=O)C1C
Average Molecular Weight179.2588
Monoisotopic Molecular Weight179.131014171
Classification
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Azacycle
  • Enamine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.70%; H 9.56%; N 7.81%; O 8.93%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MStrans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-4900000000-70ffb5dd2819df2c136eSpectrum
Predicted GC-MStrans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-056ac671517dc179febeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008i-2900000000-e7889d58dc682ba8cd9aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uec-9100000000-ae80b49e754089ecd4d4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-2bf9ca19d9f1a53acce7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5900000000-bcadea761920cb7ed728Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9300000000-45d45158f5872df1e07eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-a85792a2b9cc968eb44bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-431fbd02039321fe90b6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9700000000-20a3a425cc7f5f2039c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-2e572a86f6aee6dfa376Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2900000000-91d3237757dfdde96725Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ec-9100000000-51d7f39f45aa36202366Spectrum
NMRNot Available
ChemSpider ID13245850
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID18185986
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39686
CRC / DFC (Dictionary of Food Compounds) IDLWO08-M:LWO99-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference