N-(4-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 192981
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClNO3/c1-14(2)15(3)8-9-16(14,21-13(15)20)12(19)18-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: VSTSJMMAROPSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248891
• PubChem CID: 3151889

CALCULATED PROPERTIES

• Acid pKa: 12.676064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7668054
• LogD (pH = 7.4): 3.7668033
• Log P: 3.7668054
• Molar Refractivity: 79.9994 cm^3
• Polarizability: 31.147184 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds