3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 268800
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: c1(oc(nn1)C1CC1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1nnc(o1)C1CC1)CCC(=O)O
• InChI: InChI=1S/C9H11N3O4/c13-6(3-4-7(14)15)10-9-12-11-8(16-9)5-1-2-5/h5H,1-4H2,(H,14,15)(H,10,12,13)
• InChIKey: XROHUCKSBRCXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12112379
• PubChem SID: 164324710
• PubChem CID: 43662844

CALCULATED PROPERTIES

• Acid pKa: 3.6430035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2495115
• LogD (pH = 7.4): -3.725023
• Log P: -0.3956304
• Molar Refractivity: 54.0531 cm^3
• Polarizability: 19.503418 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.649

Product Information

• Purity: 95%