N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 197162
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1=O)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO5/c1-17(2)18(3)6-7-19(17,15(22)14(18)21)16(23)20-9-11-4-5-12-13(8-11)25-10-24-12/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,23)
• InChIKey: MXHSZFFTAFNBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164253072
• PubChem CID: 2950327

CALCULATED PROPERTIES

• Acid pKa: 14.796783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1657507
• LogD (pH = 7.4): 3.1657507
• Log P: 3.1657507
• Molar Refractivity: 88.5795 cm^3
• Polarizability: 34.834827 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds