5,8,8-trimethyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)-3-oxabicyclo[3.2.1]octane-1-carboxamide

• ChemBase ID: 193473
• Molecular Formular: C13H16F3NO4
• Molecular Mass: 307.2656496
• Monoisotopic Mass: 307.10314266
• SMILES: C12(C(C(C(=O)OC1=O)(CC2)C)(C)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)OC1=O)C)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3NO4/c1-10(2)11(3)4-5-12(10,9(20)21-8(11)19)7(18)17-6-13(14,15)16/h4-6H2,1-3H3,(H,17,18)
• InChIKey: GLOGKLLPPPTWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8,8-trimethyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)-3-oxabicyclo[3.2.1]octane-1-carboxamide
• IUPAC Traditional name: 5,8,8-trimethyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)-3-oxabicyclo[3.2.1]octane-1-carboxamide

Database IDs

• PubChem SID: 164249383
• PubChem CID: 4293206

CALCULATED PROPERTIES

• Acid pKa: 9.552939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0650873
• LogD (pH = 7.4): 2.0624263
• Log P: 2.0651214
• Molar Refractivity: 64.1913 cm^3
• Polarizability: 24.896618 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds