1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-3-carboxylic acid

• ChemBase ID: 800927
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: N1(CC(C(C1)O)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)O)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-11-7-14(6-10(11)12(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)
• InChIKey: IIRYNZYKXMSCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-3-carboxylic acid
• Synonyms: 4-Hydroxy-pyrrolidine-1,3-dicarboxylic acid 1-benzyl ester

Database IDs

• CAS Number: 886362-64-7

CALCULATED PROPERTIES

• Acid pKa: 3.9038877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97566676
• LogD (pH = 7.4): -2.5852969
• Log P: 0.6262813
• Molar Refractivity: 65.3299 cm^3
• Polarizability: 25.615402 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%