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

• ChemBase ID: 116160
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1c(C2CN(C2)CC(=O)O)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CN(C1)CC(=O)O
• InChI: InChI=1S/C10H15N3O3/c1-2-3-8-11-10(16-12-8)7-4-13(5-7)6-9(14)15/h7H,2-6H2,1H3,(H,14,15)
• InChIKey: LVFYWJSRCMZHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107025
• PubChem CID: 56766306

CALCULATED PROPERTIES

• Acid pKa: 2.6814818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5999529
• LogD (pH = 7.4): -2.2782798
• Log P: -1.5760691
• Molar Refractivity: 57.268 cm^3
• Polarizability: 21.437624 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.174

Product Information

• Purity: 95+%
• Salt Data: HCl