9-(propan-2-yl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 281588
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: N1(C2CC(C(=O)O)CC1CCC2)C(C)C
• Canonical SMILES: CC(N1C2CCCC1CC(C2)C(=O)O)C
• InChI: InChI=1S/C12H21NO2/c1-8(2)13-10-4-3-5-11(13)7-9(6-10)12(14)15/h8-11H,3-7H2,1-2H3,(H,14,15)
• InChIKey: VTEGZCOABUJIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(propan-2-yl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: 9-isopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: 9-(propan-2-yl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196399
• PubChem SID: 180667119
• PubChem CID: 45792702

CALCULATED PROPERTIES

• Acid pKa: 4.5059004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75236833
• LogD (pH = 7.4): -0.72496927
• Log P: -0.7215494
• Molar Refractivity: 59.0198 cm^3
• Polarizability: 23.412664 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.695

Product Information

• Purity: 95%