(4S)-4-benzyl-3-[(2R)-2-(2H3)methylhexanoyl]-1,3-oxazolidin-2-one

• ChemBase ID: 161648
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C1(=O)OC[C@@H](N1C(=O)[C@@H](CCCC)C)Cc1ccccc1
• Canonical SMILES: CCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C17H23NO3/c1-3-4-8-13(2)16(19)18-15(12-21-17(18)20)11-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3/t13-,15+/m1/s1
• InChIKey: JLOKDWJKCCPINR-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-3-[(2R)-2-(^2H₃)methylhexanoyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-3-[(2R)-2-(^2H₃)methylhexanoyl]-1,3-oxazolidin-2-one
• Synonyms: [S-(R*,R*)]-3-[(2-Methyl-d3)-1-oxohexyl]-4-(phenylmethyl)-2-oxazolidinone; (4S,αS)-4-Benzyl-3-(α-methyl-1-oxohexyl)-2-oxazolidinone-d3

Database IDs

• PubChem SID: 162255783
• PubChem CID: 71313858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.279892
• LogD (pH = 7.4): 4.279892
• Log P: 4.279892
• Molar Refractivity: 80.6253 cm^3
• Polarizability: 31.828695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B285702

Intermediate in the preparation of Prostaglandin derivatives.