8-(propan-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 281592
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(C2CC(C(=O)O)CC1CC2)C(C)C
• Canonical SMILES: CC(N1C2CCC1CC(C2)C(=O)O)C
• InChI: InChI=1S/C11H19NO2/c1-7(2)12-9-3-4-10(12)6-8(5-9)11(13)14/h7-10H,3-6H2,1-2H3,(H,13,14)
• InChIKey: TVGJERURNOUINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(propan-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• IUPAC Traditional name: 8-isopropyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• Synonyms: 8-(propan-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196404
• PubChem SID: 180667123
• PubChem CID: 45792706

CALCULATED PROPERTIES

• Acid pKa: 4.273536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1893759
• LogD (pH = 7.4): -1.1691647
• Log P: -1.1694399
• Molar Refractivity: 54.4188 cm^3
• Polarizability: 21.574009 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%