2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl}acetic acid

• ChemBase ID: 116159
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1c(C2CN(C2)CC(=O)O)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CN(C1)CC(=O)O)C
• InChI: InChI=1S/C10H15N3O3/c1-6(2)9-11-10(16-12-9)7-3-13(4-7)5-8(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
• InChIKey: HZSHJKPQODKTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl}acetic acid
• IUPAC Traditional name: [3-(3-isopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
• Synonyms: [3-(3-isopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid hydrochloride

Database IDs

• PubChem SID: 162107039
• PubChem CID: 56766305

CALCULATED PROPERTIES

• Acid pKa: 2.6333492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5117095
• LogD (pH = 7.4): -2.188484
• Log P: -1.4864467
• Molar Refractivity: 57.2415 cm^3
• Polarizability: 21.437431 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.102

Product Information

• Purity: 95+%
• Salt Data: HCl