N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]furan-2-carboxamide

• ChemBase ID: 189559
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: [C@@H]12C([C@@H]1CC(=C2C(=O)C)NC(=O)c1occc1)(C)C
• Canonical SMILES: CC(=O)C1=C(C[C@@H]2[C@H]1C2(C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C15H17NO3/c1-8(17)12-10(7-9-13(12)15(9,2)3)16-14(18)11-5-4-6-19-11/h4-6,9,13H,7H2,1-3H3,(H,16,18)/t9-,13-/m1/s1
• InChIKey: FIYPWHVEWHNSQJ-NOZJJQNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]furan-2-carboxamide

Database IDs

• PubChem SID: 164245469
• PubChem CID: 904873

CALCULATED PROPERTIES

• Acid pKa: 11.598858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.147743
• LogD (pH = 7.4): 1.147719
• Log P: 1.1477433
• Molar Refractivity: 71.5986 cm^3
• Polarizability: 26.84407 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds