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

• ChemBase ID: 284935
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(CC2C(C(C1)CCC2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1C2CCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H21NO2/c18-16(19)15-13-7-4-8-14(15)11-17(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2,(H,18,19)
• InChIKey: AWNJHFVYJLSCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602476
• PubChem SID: 180670466
• PubChem CID: 73994650

CALCULATED PROPERTIES

• Acid pKa: 4.28838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044383697
• LogD (pH = 7.4): -0.03962396
• Log P: -0.030122565
• Molar Refractivity: 74.7246 cm^3
• Polarizability: 29.319878 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%