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

• ChemBase ID: 238489
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: n1c(oc(n1)CCC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)CCc1nnc(o1)C1CCCC1
• InChI: InChI=1S/C10H14N2O3/c13-9(14)6-5-8-11-12-10(15-8)7-3-1-2-4-7/h7H,1-6H2,(H,13,14)
• InChIKey: OELNNBPNPWGWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12766638
• PubChem SID: 164294399
• PubChem CID: 60907924

CALCULATED PROPERTIES

• Acid pKa: 4.206267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61814606
• LogD (pH = 7.4): -2.334572
• Log P: 0.6946113
• Molar Refractivity: 53.3595 cm^3
• Polarizability: 19.982885 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%