1-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 272871
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: N1(C(C(=O)N)CCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC1C(=O)N
• InChI: InChI=1S/C13H15N3O/c14-8-10-4-1-2-5-11(10)9-16-7-3-6-12(16)13(15)17/h1-2,4-5,12H,3,6-7,9H2,(H2,15,17)
• InChIKey: YSNZQEINUOQUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD11173606
• PubChem SID: 164328781
• PubChem CID: 43183679

CALCULATED PROPERTIES

• Acid pKa: 14.9221325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036398012
• LogD (pH = 7.4): 1.010102
• Log P: 1.0595332
• Molar Refractivity: 65.5154 cm^3
• Polarizability: 25.208595 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%