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

• ChemBase ID: 50465
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CC(CC(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-13(16)8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: ORDUYLTUETZOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (1-benzylpyrrolidin-3-yl)acetic acid
• Synonyms: 2-(1-Benzyl-3-pyrrolidinyl)acetic acid; 2-(1-benzylpyrrolidin-3-yl)acetic acid

Database IDs

• CAS Number: 666853-92-5; 28719-93-9
• MDL Number: MFCD04116217
• PubChem SID: 162055228
• PubChem CID: 3303356

CALCULATED PROPERTIES

• Acid pKa: 4.1876173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93732035
• LogD (pH = 7.4): -0.92190176
• Log P: -0.9213529
• Molar Refractivity: 62.8797 cm^3
• Polarizability: 24.522387 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%