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

• ChemBase ID: 309960
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(onc1C(C)C)[C@H]1NCCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1)C
• InChI: InChI=1S/C9H15N3O/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: GSWFRCZSMPURBZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.763932
• LogD (pH = 7.4): 0.98936266
• Log P: 1.731464
• Molar Refractivity: 50.3612 cm^3
• Polarizability: 19.05837 Å^3
• Polar Surface Area: 50.95 Å^2