allyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CHEM045081)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:49:07 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045081
Identification
Common Nameallyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H22N2O4S
Average Molecular Mass362.440 g/mol
Monoisotopic Mass362.130 g/mol
CAS Registry Number141818-73-7
IUPAC Nameprop-2-en-1-yl 4-(benzoylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
Traditional Nameprop-2-en-1-yl 4-(benzoylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)C1CC(CN1C(=O)OCC=C)SC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C18H22N2O4S/c1-4-10-24-18(23)20-12-14(11-15(20)16(21)19(2)3)25-17(22)13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3
InChI KeyHOCDRPVUJNMBCM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid amide
  • Benzoic acid or derivatives
  • Thiobenzoic acid or derivatives
  • Benzoyl
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carbamic acid ester
  • Carboxamide group
  • Carbonic acid derivative
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP1.65ALOGPS
logP2.32ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)18.5ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.92 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity97.64 m³·mol⁻¹ChemAxon
Polarizability38.85 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bvi-3469000000-b39c99294c9e58a6c45fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-8392000000-fcc64431cbd027e7e2bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1920000000-05780a7be337467c8048Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4297000000-85b32847a6ec717b977bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0imr-9275000000-6ad4e246afbf0eeede1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01w0-9600000000-275a96bac6225942239aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID21733966
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available