1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 254473
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1c(noc1C)CN1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1Cc1noc(n1)C
• InChI: InChI=1S/C9H13N3O3/c1-6-10-8(11-15-6)5-12-4-2-3-7(12)9(13)14/h7H,2-5H2,1H3,(H,13,14)
• InChIKey: DWDSOXNYCMWFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08443523
• PubChem SID: 164310383
• PubChem CID: 16770226

CALCULATED PROPERTIES

• Acid pKa: 2.805776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.447733
• LogD (pH = 7.4): -2.7664638
• Log P: -1.2193536
• Molar Refractivity: 52.5391 cm^3
• Polarizability: 19.691605 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.148

Product Information

• Purity: 95%