ethyl 4-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase ID: 192986
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H25NO3/c1-5-24-17(22)14-6-8-16(9-7-14)21-18(23)20-11-10-15(12-20)19(3,4)13(20)2/h6-9,15H,2,5,10-12H2,1,3-4H3,(H,21,23)
• InChIKey: CXBVUQWXOGDQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC Traditional name: ethyl 4-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-amido}benzoate

Database IDs

• PubChem SID: 164248896
• PubChem CID: 2929309

CALCULATED PROPERTIES

• Acid pKa: 12.9757805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1459217
• LogD (pH = 7.4): 4.1459208
• Log P: 4.1459217
• Molar Refractivity: 94.8933 cm^3
• Polarizability: 36.34132 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds