5-cyano-4,4,5-trimethyl-2-oxopyrrolidine-3-carboxamide

• ChemBase ID: 182948
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C1(=O)C(C(C(N1)(C#N)C)(C)C)C(=O)N
• Canonical SMILES: N#CC1(C)NC(=O)C(C1(C)C)C(=O)N
• InChI: InChI=1S/C9H13N3O2/c1-8(2)5(6(11)13)7(14)12-9(8,3)4-10/h5H,1-3H3,(H2,11,13)(H,12,14)
• InChIKey: GYIFRFWHHWJIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-4,4,5-trimethyl-2-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-cyano-4,4,5-trimethyl-2-oxopyrrolidine-3-carboxamide

Database IDs

• PubChem SID: 164238858
• PubChem CID: 45490413

CALCULATED PROPERTIES

• Acid pKa: 6.7505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7492056
• LogD (pH = 7.4): -1.2869383
• Log P: -0.728245
• Molar Refractivity: 48.764 cm^3
• Polarizability: 18.917833 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds