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

• ChemBase ID: 276007
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: N1(C2CC(C(=O)O)CC1CC2)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CC2CCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C15H19NO2/c17-15(18)12-8-13-6-7-14(9-12)16(13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,18)
• InChIKey: DUBXJYDLYSDKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196403
• PubChem SID: 164331917
• PubChem CID: 20524115

CALCULATED PROPERTIES

• Acid pKa: 4.073421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23057061
• LogD (pH = 7.4): -0.2183494
• Log P: -0.21810189
• Molar Refractivity: 69.864 cm^3
• Polarizability: 27.477268 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.304

Product Information

• Purity: 95%