(4S)-2-(4-bromophenyl)-4-isopropyl-3-pentanoyl-1,3-oxazolidin-5-one (CHEM044687)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:28:51 UTC
Update Date2016-11-09 01:23:11 UTC
Accession NumberCHEM044687
Identification
Common Name(4S)-2-(4-bromophenyl)-4-isopropyl-3-pentanoyl-1,3-oxazolidin-5-one
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H22BrNO3
Average Molecular Mass368.271 g/mol
Monoisotopic Mass367.078 g/mol
CAS Registry Number852212-81-8
IUPAC Name(4S)-2-(4-bromophenyl)-3-pentanoyl-4-(propan-2-yl)-1,3-oxazolidin-5-one
Traditional Name(4S)-2-(4-bromophenyl)-4-isopropyl-3-pentanoyl-1,3-oxazolidin-5-one
SMILES[H]C1(OC(=O)[C@]([H])(C(C)C)N1C(=O)CCCC)C1=CC=C(Br)C=C1
InChI IdentifierInChI=1S/C17H22BrNO3/c1-4-5-6-14(20)19-15(11(2)3)17(21)22-16(19)12-7-9-13(18)10-8-12/h7-11,15-16H,4-6H2,1-3H3/t15-,16?/m0/s1
InChI KeyWOAMFBOLOWOMMK-VYRBHSGPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Halobenzene
  • Bromobenzene
  • Benzenoid
  • Oxazolidinone
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl bromide
  • Tertiary carboxylic acid amide
  • Oxazolidine
  • Lactone
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • 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 Solubility0.055 g/LALOGPS
logP3.81ALOGPS
logP4.73ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity87.44 m³·mol⁻¹ChemAxon
Polarizability35.63 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, Positivesplash10-014i-2429000000-d044e7733160b1bf9f22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-9067000000-108cc76df5bd78dc2bbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-e2224e474005942153dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-2eca40bb23c32e9d4826Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00yr-3269000000-d6603a9ca340a716f928Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9110000000-265bf251421fc0bbdfc1Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available