ethyl 4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase ID: 193266
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C20H25NO4/c1-5-25-16(23)13-6-8-14(9-7-13)21-17(24)20-11-10-19(4,15(22)12-20)18(20,2)3/h6-9H,5,10-12H2,1-4H3,(H,21,24)
• InChIKey: OPWADHNUZBNMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC Traditional name: ethyl 4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate

Database IDs

• PubChem SID: 164249176
• PubChem CID: 2930521

CALCULATED PROPERTIES

• Acid pKa: 13.108077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.839312
• LogD (pH = 7.4): 3.8393114
• Log P: 3.839312
• Molar Refractivity: 95.7355 cm^3
• Polarizability: 36.667896 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds