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

• ChemBase ID: 243119
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(NCc1cnccc1)C1NCCC1
• Canonical SMILES: O=C(C1CCCN1)NCc1cccnc1
• InChI: InChI=1S/C11H15N3O/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)
• InChIKey: AFUXSLOZFGPQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11120235
• PubChem SID: 164299029
• PubChem CID: 43102245

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

Physical Property

• Hydrophobicity(logP): -0.208

Product Information

• Purity: 95%