9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 269962
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(C2CC(C(=O)O)CC1CCC2)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C16H21NO2/c18-16(19)13-9-14-7-4-8-15(10-13)17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2,(H,18,19)
• InChIKey: DHUJKWQJXQNOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196398
• PubChem SID: 164325872
• PubChem CID: 45792701

CALCULATED PROPERTIES

• Acid pKa: 4.294558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23194678
• LogD (pH = 7.4): 0.20797054
• Log P: 0.24544941
• Molar Refractivity: 74.465 cm^3
• Polarizability: 29.319874 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%