2-{3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}acetic acid

• ChemBase ID: 798428
• Molecular Formular: C13H13NO6
• Molecular Mass: 279.24542
• Monoisotopic Mass: 279.07428714
• SMILES: C(C(=O)O)C1N(COC1=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1COC(=O)C1CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H13NO6/c15-11(16)6-10-12(17)20-8-14(10)13(18)19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
• InChIKey: XGNNOKSIFRVHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}acetic acid
• IUPAC Traditional name: {3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}acetic acid
• Synonyms: (s)-(+)-3-(benzyloxycarbonyl)-5-oxo-4-oxazolidineacetic acid

Database IDs

• CAS Number: 23632-66-8

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.774315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4767727
• LogD (pH = 7.4): -2.0237563
• Log P: 1.2502338
• Molar Refractivity: 64.719 cm^3
• Polarizability: 25.828815 Å^3
• Polar Surface Area: 93.14 Å^2

PROPERTIES

Product Information

• Purity: 97%