2-{1-[(benzyloxy)carbonyl]pyrrolidin-3-yl}acetic acid

• ChemBase ID: 800945
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(CC(CC1)CC(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-13(17)8-12-6-7-15(9-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
• InChIKey: IUYVTLSEDKQGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(benzyloxy)carbonyl]pyrrolidin-3-yl}acetic acid
• IUPAC Traditional name: {1-[(benzyloxy)carbonyl]pyrrolidin-3-yl}acetic acid
• Synonyms: 3-Carboxymethyl-pyrrolidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 886362-65-8

CALCULATED PROPERTIES

• Acid pKa: 4.088128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23084773
• LogD (pH = 7.4): -1.4504387
• Log P: 1.6559253
• Molar Refractivity: 68.7745 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%