(4S,5R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

• ChemBase ID: 293775
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: O=C(N1C(c2ccc(OC)cc2)O[C@@H](C(=O)O)[C@@H]1c1ccccc1)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)C1O[C@H]([C@@H](N1C(=O)OC(C)(C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
• InChIKey: MSVWUXLRSKRKFZ-PAMZHZACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• IUPAC Traditional name: (4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• Synonyms: (4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid

Database IDs

• CAS Number: 196404-55-4
• MDL Number: MFCD09837613
• PubChem SID: 180679306
• PubChem CID: 11165464

CALCULATED PROPERTIES

• Acid pKa: 3.6175127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3602128
• LogD (pH = 7.4): 0.90182596
• Log P: 4.2386737
• Molar Refractivity: 104.6891 cm^3
• Polarizability: 41.410305 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%