3-{[(benzyloxy)carbonyl]amino}oxolane-3-carboxylic acid

• ChemBase ID: 244993
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C1(NC(=O)OCc2ccccc2)(C(=O)O)CCOC1
• Canonical SMILES: O=C(NC1(COCC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-11(16)13(6-7-18-9-13)14-12(17)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17)(H,15,16)
• InChIKey: HDPOINUGZWATFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}oxolane-3-carboxylic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}oxolane-3-carboxylic acid
• Synonyms: 3-{[(benzyloxy)carbonyl]amino}oxolane-3-carboxylic acid

Database IDs

• MDL Number: MFCD18375005
• PubChem SID: 164300903
• PubChem CID: 64145864

CALCULATED PROPERTIES

• Acid pKa: 3.568423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78129655
• LogD (pH = 7.4): -2.2092915
• Log P: 1.1445088
• Molar Refractivity: 65.3333 cm^3
• Polarizability: 25.683887 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%