(4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid

• ChemBase ID: 67716
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: O1C(N([C@H]([C@@H]1C(=O)O)c1ccccc1)C(=O)c1ccccc1)(C)C
• Canonical SMILES: OC(=O)[C@@H]1OC(N([C@H]1c1ccccc1)C(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C19H19NO4/c1-19(2)20(17(21)14-11-7-4-8-12-14)15(16(24-19)18(22)23)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: AQOXAQNPPJHPAD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• IUPAC Traditional name: (4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• Synonyms: (4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid

Database IDs

• CAS Number: 153652-70-1
• MDL Number: MFCD11046552
• PubChem SID: 162033451
• PubChem CID: 10131335

CALCULATED PROPERTIES

• Acid pKa: 3.7629738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3766501
• LogD (pH = 7.4): -0.164382
• Log P: 3.114614
• Molar Refractivity: 88.7906 cm^3
• Polarizability: 34.283333 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%