4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193244
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H32N2O3/c1-15(2)10-12(11-16(3,4)21-15)20-13(22)19-9-8-18(7,14(23)24-19)17(19,5)6/h12,21H,8-11H2,1-7H3,(H,20,22)
• InChIKey: CUZDFAGGVFIPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249154
• PubChem CID: 3151893

CALCULATED PROPERTIES

• Acid pKa: 15.272634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0490619
• LogD (pH = 7.4): -0.61264366
• Log P: 2.183254
• Molar Refractivity: 91.9066 cm^3
• Polarizability: 37.04252 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds