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

• ChemBase ID: 116158
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: n1c(C2CN(C2)CC(=O)O)onc1C1CC1
• Canonical SMILES: OC(=O)CN1CC(C1)c1onc(n1)C1CC1
• InChI: InChI=1S/C10H13N3O3/c14-8(15)5-13-3-7(4-13)10-11-9(12-16-10)6-1-2-6/h6-7H,1-5H2,(H,14,15)
• InChIKey: SELGTPWBUFKDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107077
• PubChem CID: 56766304

CALCULATED PROPERTIES

• Acid pKa: 2.6325948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9821441
• LogD (pH = 7.4): -2.659283
• Log P: -1.9568272
• Molar Refractivity: 55.4393 cm^3
• Polarizability: 20.73435 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.392

Product Information

• Purity: 95+%
• Salt Data: HCl