(1R,5S,9s)-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

• ChemBase ID: 277798
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(=O)([C@H]1[C@H]2CNC[C@@H]1CCC2)O
• Canonical SMILES: OC(=O)[C@@H]1[C@H]2CCC[C@@H]1CNC2
• InChI: InChI=1S/C9H15NO2/c11-9(12)8-6-2-1-3-7(8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12)
• InChIKey: VLRYOFORWCUUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,9s)-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
• IUPAC Traditional name: (1R,5S,9s)-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
• Synonyms: (1R,5S,9S)-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

Database IDs

• MDL Number: MFCD19686539
• PubChem SID: 164333708
• PubChem CID: 52271497

CALCULATED PROPERTIES

• Acid pKa: 4.3346457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9041011
• LogD (pH = 7.4): -1.8809302
• Log P: -1.8812628
• Molar Refractivity: 44.8173 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): -1.127

Product Information

• Purity: 95%