3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 281274
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: N1(CC2C(=O)C(C1)CCC2)C(C)(C)C
• Canonical SMILES: CC(N1CC2CCCC(C1)C2=O)(C)C
• InChI: InChI=1S/C12H21NO/c1-12(2,3)13-7-9-5-4-6-10(8-13)11(9)14/h9-10H,4-8H2,1-3H3
• InChIKey: UDERNUUEIDSFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-one
• Synonyms: 3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD13806443
• PubChem SID: 180666805
• PubChem CID: 43810987

CALCULATED PROPERTIES

• Acid pKa: 18.633217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0999314
• LogD (pH = 7.4): 0.15739839
• Log P: 2.2939076
• Molar Refractivity: 58.2169 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%