2-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetic acid

• ChemBase ID: 50471
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CC(CC(=O)O)CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)CC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)7-11-3-6-14(9-11)8-10-1-4-13-5-2-10/h1-2,4-5,11H,3,6-9H2,(H,15,16)
• InChIKey: ZNUSRVOBMHSRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
• Synonyms: 2-[1-(4-Pyridinylmethyl)-3-pyrrolidinyl]-acetic acid

Database IDs

• MDL Number: MFCD13563024
• PubChem SID: 162055234
• PubChem CID: 53408857

CALCULATED PROPERTIES

• Acid pKa: 3.9304652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1472466
• LogD (pH = 7.4): -2.1431801
• Log P: -2.1399179
• Molar Refractivity: 60.7228 cm^3
• Polarizability: 23.62845 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