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

• ChemBase ID: 228316
• Molecular Formular: C14H15NO6
• Molecular Mass: 293.272
• Monoisotopic Mass: 293.08993721
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)OC1)CCC(=O)O
• Canonical SMILES: O=C(N1COC(=O)C1CCC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H15NO6/c16-12(17)7-6-11-13(18)21-9-15(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)
• InChIKey: AYOCGDFDOZVEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}propanoic acid
• Synonyms: 3-{3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}propanoic acid

Database IDs

• MDL Number: MFCD06660665
• PubChem SID: 164284226
• PubChem CID: 561396

CALCULATED PROPERTIES

• Acid pKa: 3.7597675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20216596
• LogD (pH = 7.4): -1.7415028
• Log P: 1.538895
• Molar Refractivity: 69.474 cm^3
• Polarizability: 27.64865 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.24

Product Information

• Purity: 95%