2-(3-phenylpyrrolidin-1-yl)acetic acid

• ChemBase ID: 71689
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(CCC(C1)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)9-13-7-6-11(8-13)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
• InChIKey: ACXOIDBFMZDERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (3-phenylpyrrolidin-1-yl)acetic acid
• Synonyms: (3-Phenylpyrrolidin-1-yl)acetic acid; 2-(3-phenylpyrrolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09971152
• PubChem SID: 162037134
• PubChem CID: 45791016

CALCULATED PROPERTIES

• Acid pKa: 1.8821503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1579494
• LogD (pH = 7.4): -1.1581668
• Log P: -1.1578984
• Molar Refractivity: 58.1803 cm^3
• Polarizability: 22.605247 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT