2,2-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

• ChemBase ID: 121087
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: C1(C(C1C(=O)O)(C)C)c1nc(no1)c1ccncc1
• Canonical SMILES: OC(=O)C1C(C1(C)C)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H13N3O3/c1-13(2)8(9(13)12(17)18)11-15-10(16-19-11)7-3-5-14-6-4-7/h3-6,8-9H,1-2H3,(H,17,18)
• InChIKey: HQEDRGGDFZADQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)cyclopropanecarboxylic acid

Database IDs

• PubChem SID: 162215440
• PubChem CID: 60179957

CALCULATED PROPERTIES

• Acid pKa: 4.2689548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4892719
• LogD (pH = 7.4): -1.2511683
• Log P: 1.5941072
• Molar Refractivity: 77.0318 cm^3
• Polarizability: 25.701939 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true