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

• ChemBase ID: 193488
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C12CCC(C2(C)C)(C(=O)O1)C)CC
• InChI: InChI=1S/C14H23NO3/c1-6-15(7-2)10(16)14-9-8-13(5,11(17)18-14)12(14,3)4/h6-9H2,1-5H3
• InChIKey: WYCHMHPXGUPIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249398
• PubChem CID: 3497406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0824842
• LogD (pH = 7.4): 2.0824842
• Log P: 2.0824842
• Molar Refractivity: 68.0301 cm^3
• Polarizability: 27.048704 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds