4-benzyl-3-butanoyl-1,3-oxazolidin-2-one

• ChemBase ID: 163492
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: O1CC(N(C1=O)C(=O)CCC)Cc1ccccc1
• Canonical SMILES: CCCC(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
• InChIKey: HEJIYTVOUUVHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-butanoyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-benzyl-3-butanoyl-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-(1-Oxobutyl)-4-(phenylmethyl)-2-oxazolidinone; (4S)-4-Benzyl-3-butyryl-1,3-oxazolidin-2-one; N-Butyryl-4-(S)-phenylmethyl-2-oxazolidinone

Database IDs

• CAS Number: 112459-79-7
• PubChem SID: 162257627
• PubChem CID: 13949735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.847768
• LogD (pH = 7.4): 2.847768
• Log P: 2.847768
• Molar Refractivity: 66.8488 cm^3
• Polarizability: 26.3111 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Oil