9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 281590
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: N1(C2CC(C(=O)O)CC1CCC2)C1CC1
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)N2C1CC1
• InChI: InChI=1S/C12H19NO2/c14-12(15)8-6-10-2-1-3-11(7-8)13(10)9-4-5-9/h8-11H,1-7H2,(H,14,15)
• InChIKey: PHFWGTWMDZMBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: 9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: 9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196401
• PubChem SID: 180667121
• PubChem CID: 45792704

CALCULATED PROPERTIES

• Acid pKa: 4.346045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0494068
• LogD (pH = 7.4): -1.0359353
• Log P: -1.029997
• Molar Refractivity: 57.0636 cm^3
• Polarizability: 22.688913 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.209

Product Information

• Purity: 95%