1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 237322
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: C1(CN(C(=O)OCc2ccccc2)CC1)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC1(CCN(C1)C(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H17NO6/c17-12(18)8-15(13(19)20)6-7-16(10-15)14(21)22-9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,18)(H,19,20)
• InChIKey: ZCDXXFAQLUCRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22369932
• PubChem SID: 164293232
• PubChem CID: 71755909

CALCULATED PROPERTIES

• Acid pKa: 3.8190777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88889945
• LogD (pH = 7.4): -4.1601176
• Log P: 1.2256187
• Molar Refractivity: 74.8898 cm^3
• Polarizability: 29.232803 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%