3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoic acid

• ChemBase ID: 238829
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: n1c(noc1CCC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)CCc1onc(n1)C1CCCC1
• InChI: InChI=1S/C10H14N2O3/c13-9(14)6-5-8-11-10(12-15-8)7-3-1-2-4-7/h7H,1-6H2,(H,13,14)
• InChIKey: YXOSVETVWIGMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoic acid
• Synonyms: 3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD12807721
• PubChem SID: 164294739
• PubChem CID: 60922559

CALCULATED PROPERTIES

• Acid pKa: 4.2047777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5525712
• LogD (pH = 7.4): -1.1816715
• Log P: 1.8670689
• Molar Refractivity: 53.2337 cm^3
• Polarizability: 19.982765 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%