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

• ChemBase ID: 798758
• Molecular Formular: C13H14BrNO3
• Molecular Mass: 312.15916
• Monoisotopic Mass: 311.01570531
• SMILES: O1C(=O)N([C@H](C1)Cc1ccccc1)C(=O)C(C)Br
• Canonical SMILES: O=C1OC[C@@H](N1C(=O)C(Br)C)Cc1ccccc1
• InChI: InChI=1S/C13H14BrNO3/c1-9(14)12(16)15-11(8-18-13(15)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1
• InChIKey: WMEFKODGDLZACH-UMJHXOGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-3-(2-bromopropanoyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-3-(2-bromopropanoyl)-1,3-oxazolidin-2-one
• Synonyms: (4s)-3-(2-bromo-1-oxopropyl)-4-(phenylmethyl)-2-oxazolidinone

Database IDs

• CAS Number: 192864-91-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.994267
• LogD (pH = 7.4): 2.994267
• Log P: 2.994267
• Molar Refractivity: 69.8515 cm^3
• Polarizability: 27.256613 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%