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

• ChemBase ID: 193400
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H23NO3/c1-12-18(2,3)13-9-10-19(12,11-13)17(22)20-15-8-6-5-7-14(15)16(21)23-4/h5-8,13H,1,9-11H2,2-4H3,(H,20,22)
• InChIKey: UWIRPRUODJWTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249310
• PubChem CID: 3824668

CALCULATED PROPERTIES

• Acid pKa: 12.079982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4391136
• LogD (pH = 7.4): 4.439105
• Log P: 4.4391136
• Molar Refractivity: 90.1447 cm^3
• Polarizability: 34.50197 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds