(4S)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one

• ChemBase ID: 798730
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: O1C(=O)N([C@H](C1)Cc1ccccc1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C15H19NO3/c1-11(2)8-14(17)16-13(10-19-15(16)18)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m0/s1
• InChIKey: JHGXEUXQJIKZMY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
• Synonyms: (s)-3-(3-methylbutanoyl)-4-benzyloxazolidin-2-one

Database IDs

• CAS Number: 104266-90-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1347873
• LogD (pH = 7.4): 3.1347873
• Log P: 3.1347873
• Molar Refractivity: 71.3974 cm^3
• Polarizability: 28.149403 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%