1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 272146
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)
• InChIKey: WWVCWLBEARZMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[(benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; Z-Hyp-OH

Database IDs

• CAS Number: 13504-85-3
• MDL Number: MFCD00991046; MFCD00037329
• PubChem SID: 164328056
• PubChem CID: 114537

CALCULATED PROPERTIES

• Acid pKa: 3.6478767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1402832
• LogD (pH = 7.4): -2.6168594
• Log P: 0.7088675
• Molar Refractivity: 65.1843 cm^3
• Polarizability: 25.615402 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%; 98%