2-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 62946
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: C(=O)(C1(NCCC1)CCCc1cnccc1)N.Cl
• Canonical SMILES: NC(=O)C1(CCCc2cccnc2)CCCN1.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c14-12(17)13(7-3-9-16-13)6-1-4-11-5-2-8-15-10-11;/h2,5,8,10,16H,1,3-4,6-7,9H2,(H2,14,17);1H
• InChIKey: XGJBVCNKLUGUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)propyl]pyrrolidine-2-carboxamide hydrochloride
• Synonyms: 2-(3-Pyridin-3-yl-propyl)-pyrrolidine-2-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21606195
• PubChem SID: 162028685
• PubChem CID: 71298917

CALCULATED PROPERTIES

• Acid pKa: 15.95307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6483667
• LogD (pH = 7.4): -1.7083045
• Log P: 0.85647315
• Molar Refractivity: 66.2639 cm^3
• Polarizability: 26.089499 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false