rel-(4R,5S)-4,5-diphenyl-1,3-oxazolidin-2-one

• ChemBase ID: 796197
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: O1C(=O)N[C@@H]([C@@H]1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1N[C@@H]([C@@H](O1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-15-16-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10,13-14H,(H,16,17)/t13-,14+/m1/s1
• InChIKey: LTENIVFVXMCOQI-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(4R,5S)-4,5-diphenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: rel-(4R,5S)-4,5-diphenyl-1,3-oxazolidin-2-one
• Synonyms: (4R,5S)-cis-4,5-Diphenyloxazolidin-2-one

Database IDs

• CAS Number: 86286-50-2

CALCULATED PROPERTIES

• Acid pKa: 12.485818
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2096343
• LogD (pH = 7.4): 3.2096312
• Log P: 3.2096343
• Molar Refractivity: 67.5828 cm^3
• Polarizability: 26.611261 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%