3-azabicyclo[3.3.1]nonane-1-carboxylic acid

• ChemBase ID: 282103
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C12(C(=O)O)CC(CNC1)CCC2
• Canonical SMILES: OC(=O)C12CCCC(C2)CNC1
• InChI: InChI=1S/C9H15NO2/c11-8(12)9-3-1-2-7(4-9)5-10-6-9/h7,10H,1-6H2,(H,11,12)
• InChIKey: JRTABUQUPPIJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.3.1]nonane-1-carboxylic acid
• IUPAC Traditional name: 3-azabicyclo[3.3.1]nonane-1-carboxylic acid
• Synonyms: 3-azabicyclo[3.3.1]nonane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19442730
• PubChem SID: 180667634
• PubChem CID: 50990532

CALCULATED PROPERTIES

• Acid pKa: 3.7701738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5400851
• LogD (pH = 7.4): -1.5338137
• Log P: -1.5337647
• Molar Refractivity: 44.6927 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.326

Product Information

• Purity: 95%