1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 254024
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(c(n(c(c1)C)C1CN2CCC1CC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)C1CN2CCC1CC2)C
• InChI: InChI=1S/C14H20N2O2/c1-9-7-12(14(17)18)10(2)16(9)13-8-15-5-3-11(13)4-6-15/h7,11,13H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: KAHMWPLCHVMYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(1-azabicyclo[2.2.2]oct-3-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09802056
• PubChem SID: 164309934
• PubChem CID: 42937511

CALCULATED PROPERTIES

• Acid pKa: 3.3540254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0238849
• LogD (pH = 7.4): -1.028812
• Log P: -1.0223402
• Molar Refractivity: 71.2394 cm^3
• Polarizability: 26.778198 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%