N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193237
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC
• Canonical SMILES: CNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C11H17NO3/c1-9(2)10(3)5-6-11(9,7(13)12-4)15-8(10)14/h5-6H2,1-4H3,(H,12,13)
• InChIKey: PRVGVYYQCYHVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249147
• PubChem CID: 3718492

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.1451923
• LogD (pH = 7.4): 1.1451923
• Log P: 1.1451923
• Molar Refractivity: 53.6362 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.231525
• H Acceptors: 2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds