2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid

• ChemBase ID: 50470
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CC(CC(=O)O)CC1)Cc1ncccc1
• Canonical SMILES: OC(=O)CC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)7-10-4-6-14(8-10)9-11-3-1-2-5-13-11/h1-3,5,10H,4,6-9H2,(H,15,16)
• InChIKey: OTAYBGXXWCJNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid
• Synonyms: 2-[1-(2-Pyridinylmethyl)-3-pyrrolidinyl]-acetic acid

Database IDs

• MDL Number: MFCD13563023
• PubChem SID: 162055233
• PubChem CID: 53408856

CALCULATED PROPERTIES

• Acid pKa: 3.7287872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0545468
• LogD (pH = 7.4): -2.0879812
• Log P: -2.0515392
• Molar Refractivity: 60.2006 cm^3
• Polarizability: 23.629528 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false