4,7,7-trimethyl-2,3-dioxo-N-(propan-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193000
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C12CCC(C2(C)C)(C(=O)C1=O)C)C
• InChI: InChI=1S/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)
• InChIKey: MCGDJKZINWNAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-2,3-dioxo-N-(propan-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-isopropyl-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248910
• PubChem CID: 2920329

CALCULATED PROPERTIES

• Acid pKa: 15.434225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.591427
• LogD (pH = 7.4): 2.591427
• Log P: 2.591427
• Molar Refractivity: 67.3674 cm^3
• Polarizability: 26.435307 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds