3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 309959
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(onc1CC)[C@H]1NCCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1
• InChI: InChI=1S/C8H13N3O/c1-2-7-10-8(12-11-7)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m0/s1
• InChIKey: NSXJLWYLABWGKB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-ethyl-5-[(2S)-2-pyrrolidinyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21364409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.302925
• LogD (pH = 7.4): 0.45049316
• Log P: 1.1948025
• Molar Refractivity: 45.7867 cm^3
• Polarizability: 17.22516 Å^3
• Polar Surface Area: 50.95 Å^2