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

• ChemBase ID: 62920
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C1(N(CCC1)C)(C(=O)O)CCCc1ncccc1.Cl
• Canonical SMILES: CN1CCCC1(CCCc1ccccn1)C(=O)O.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-16-11-5-9-14(16,13(17)18)8-4-7-12-6-2-3-10-15-12;/h2-3,6,10H,4-5,7-9,11H2,1H3,(H,17,18);1H
• InChIKey: LRVWBHAEWKHSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606175
• PubChem SID: 162028659
• PubChem CID: 71298904

CALCULATED PROPERTIES

• Acid pKa: 1.5469065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.141583
• LogD (pH = 7.4): -0.8171078
• Log P: -0.8133224
• Molar Refractivity: 69.3126 cm^3
• Polarizability: 27.235218 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