N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49936
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: C(=O)(NCc1cnccc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)NCc1cccnc1.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c15-11(10-4-2-6-13-10)14-8-9-3-1-5-12-7-9;/h1,3,5,7,10,13H,2,4,6,8H2,(H,14,15);1H
• InChIKey: ZDQVVHNBKOPBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(3-Pyridinylmethyl)-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562776
• PubChem SID: 162054699
• PubChem CID: 56832225

CALCULATED PROPERTIES

• Acid pKa: 15.032446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4522724
• LogD (pH = 7.4): -2.5235703
• Log P: -0.17360726
• Molar Refractivity: 57.2389 cm^3
• Polarizability: 22.479996 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false