(2E)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

• ChemBase ID: 185307
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C\1(=C/c2ccc(cc2)O)/C(=O)[C@@H]2CCN1CC2
• Canonical SMILES: O=C1[C@@H]2CCN(/C/1=C/c1ccc(cc1)O)CC2
• InChI: InChI=1S/C14H15NO2/c16-12-3-1-10(2-4-12)9-13-14(17)11-5-7-15(13)8-6-11/h1-4,9,11,16H,5-8H2/b13-9+
• InChIKey: CFHYOKKDUDXGQD-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
• IUPAC Traditional name: (2E)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

Database IDs

• PubChem SID: 164241217
• PubChem CID: 831563

CALCULATED PROPERTIES

• Acid pKa: 8.941789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1178987
• LogD (pH = 7.4): 2.1061645
• Log P: 2.1183925
• Molar Refractivity: 68.0243 cm^3
• Polarizability: 25.241858 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds