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

• ChemBase ID: 49962
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: C(=O)(NCc1ncccc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)NCc1ccccn1.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c15-11(10-5-3-7-13-10)14-8-9-4-1-2-6-12-9;/h1-2,4,6,10,13H,3,5,7-8H2,(H,14,15);1H
• InChIKey: YINAHOKCJMVHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562794
• PubChem SID: 162054725
• PubChem CID: 56832237

CALCULATED PROPERTIES

• Acid pKa: 13.576892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3162286
• LogD (pH = 7.4): -2.441204
• Log P: -0.09213538
• Molar Refractivity: 56.7167 cm^3
• Polarizability: 22.480837 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