4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193384
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C11H17NO2/c1-9(2)10(3)4-5-11(9,8(12)14)6-7(10)13/h4-6H2,1-3H3,(H2,12,14)
• InChIKey: WUMGBNKQVYHUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• Synonyms: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• CAS Number: 55784-68-4
• MDL Number: MFCD08753006
• PubChem SID: 164249294
• PubChem CID: 3815445

CALCULATED PROPERTIES

• Acid pKa: 16.324697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2377825
• LogD (pH = 7.4): 1.2377827
• Log P: 1.2377827
• Molar Refractivity: 52.5065 cm^3
• Polarizability: 20.825436 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds