1-benzylpyrrolidine-3,4-dicarboxylic acid

• ChemBase ID: 796381
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(CC(C(C1)C(=O)O)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CN(CC1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12(16)10-7-14(8-11(10)13(17)18)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)(H,17,18)
• InChIKey: DFAFONDGWHOURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-3,4-dicarboxylic acid
• IUPAC Traditional name: 1-benzylpyrrolidine-3,4-dicarboxylic acid
• Synonyms: 1-Benzylpyrrolidine-3,4-dicarboxylic acid

Database IDs

• CAS Number: 885956-70-7

CALCULATED PROPERTIES

• Acid pKa: 3.0002556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2629197
• LogD (pH = 7.4): -4.0130486
• Log P: -1.7234658
• Molar Refractivity: 64.3135 cm^3
• Polarizability: 25.079227 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%