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

• ChemBase ID: 62943
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(C1(NCCC1)CCCc1ncccc1)N
• Canonical SMILES: NC(=O)C1(CCCc2ccccn2)CCCN1
• InChI: InChI=1S/C13H19N3O/c14-12(17)13(8-4-10-16-13)7-3-6-11-5-1-2-9-15-11/h1-2,5,9,16H,3-4,6-8,10H2,(H2,14,17)
• InChIKey: GDLDQFTZWZESJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381608
• PubChem SID: 162028682
• PubChem CID: 66509831

CALCULATED PROPERTIES

• Acid pKa: 15.957931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8235338
• LogD (pH = 7.4): -1.835286
• Log P: 0.7303891
• Molar Refractivity: 65.8401 cm^3
• Polarizability: 26.089928 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