N-methyl-2-(pyridin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 62688
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C1(C(=O)NC)(NCCC1)c1ccncc1
• Canonical SMILES: CNC(=O)C1(CCCN1)c1ccncc1
• InChI: InChI=1S/C11H15N3O/c1-12-10(15)11(5-2-6-14-11)9-3-7-13-8-4-9/h3-4,7-8,14H,2,5-6H2,1H3,(H,12,15)
• InChIKey: KXXGVFHDPJISCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyridin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-methyl-2-(pyridin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: 2-Pyridin-4-yl-pyrrolidine-2-carboxylic acid methylamide

Database IDs

• MDL Number: MFCD18381637
• PubChem SID: 162028427
• PubChem CID: 66509864

CALCULATED PROPERTIES

• Polarizability: 22.477604 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.160181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1134512
• LogD (pH = 7.4): -1.6081767
• Log P: -0.097649336
• Molar Refractivity: 57.2036 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false