3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid

• ChemBase ID: 284936
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: N1(CC2C(C(C1)CC2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1C2CCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19NO2/c17-15(18)14-12-6-7-13(14)10-16(9-12)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,18)
• InChIKey: UGQGOVJTHNLAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• Synonyms: 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid

Database IDs

• MDL Number: MFCD21602477
• PubChem SID: 180670467
• PubChem CID: 73994651

CALCULATED PROPERTIES

• Acid pKa: 4.236831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4883838
• LogD (pH = 7.4): -0.48448533
• Log P: -0.47580612
• Molar Refractivity: 70.1236 cm^3
• Polarizability: 27.477272 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%