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

• ChemBase ID: 798743
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: O1C(N([C@H]([C@@H]1C(=O)O)c1ccccc1)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(N1[C@@H](c2ccccc2)[C@@H](OC1(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: VAHXMEZCPGHDBJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143527-70-2

CALCULATED PROPERTIES

• Acid pKa: 3.9533863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3794073
• LogD (pH = 7.4): -0.25150263
• Log P: 2.9336905
• Molar Refractivity: 83.5493 cm^3
• Polarizability: 33.00196 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%