methyl 2-{2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase ID: 196468
• Molecular Formular: C19H22BrNO4
• Molecular Mass: 408.28628
• Monoisotopic Mass: 407.07322019
• SMILES: C12(C(C(C(=O)C1Br)(CC2)C)(C)C)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C12CCC(C2(C)C)(C(=O)C1Br)C
• InChI: InChI=1S/C19H22BrNO4/c1-17(2)18(3)9-10-19(17,13(20)14(18)22)16(24)21-12-8-6-5-7-11(12)15(23)25-4/h5-8,13H,9-10H2,1-4H3,(H,21,24)
• InChIKey: QDUQFNCLLSVNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC Traditional name: methyl 2-{2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate

Database IDs

• PubChem SID: 164252378
• PubChem CID: 3728342

CALCULATED PROPERTIES

• Acid pKa: 12.149328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9574327
• LogD (pH = 7.4): 4.9574256
• Log P: 4.9574327
• Molar Refractivity: 98.3596 cm^3
• Polarizability: 37.577766 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds