1-methyl-2-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 62945
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C1(N(CCC1)C)(C(=O)O)CCCc1cnccc1
• Canonical SMILES: CN1CCCC1(CCCc1cccnc1)C(=O)O
• InChI: InChI=1S/C14H20N2O2/c1-16-10-4-8-14(16,13(17)18)7-2-5-12-6-3-9-15-11-12/h3,6,9,11H,2,4-5,7-8,10H2,1H3,(H,17,18)
• InChIKey: KOBKRQZIIZGCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-Methyl-2-(3-pyridin-3-yl-propyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18381711
• PubChem SID: 162028684
• PubChem CID: 66510028

CALCULATED PROPERTIES

• Acid pKa: 1.544075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8717029
• LogD (pH = 7.4): -0.6875531
• Log P: -0.6860351
• Molar Refractivity: 69.7364 cm^3
• Polarizability: 27.234793 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false