(2S)-3-[(benzyloxy)carbonyl]-1,3-oxazolidine-2-carboxylic acid

• ChemBase ID: 296392
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: c1ccc(cc1)COC(=O)N1CCO[C@H]1C(=O)O
• Canonical SMILES: O=C(N1CCO[C@H]1C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO5/c14-11(15)10-13(6-7-17-10)12(16)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1
• InChIKey: VJXGRDRAOJIYHI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(benzyloxy)carbonyl]-1,3-oxazolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-3-[(benzyloxy)carbonyl]-1,3-oxazolidine-2-carboxylic acid
• Synonyms: N-Cbz-(S)-oxaproline; Z-OxaPro; (S)-(-)-3-(Benzyloxycarbonyl)oxazolidine-4-carboxylic acid; (S)-(+)-3-(苄氧羰基)恶唑烷-4-羧酸

Database IDs

• CAS Number: 97534-82-2
• MDL Number: MFCD00274193
• PubChem SID: 180681923
• PubChem CID: 18597290

CALCULATED PROPERTIES

• Acid pKa: 3.1419184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9099841
• LogD (pH = 7.4): -2.0334394
• Log P: 1.4216733
• Molar Refractivity: 60.5607 cm^3
• Polarizability: 23.85995 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81°C
• Optical Rotation: -79 (c=1 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%