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

• ChemBase ID: 267371
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(noc1C(C)C)C1NCCC1
• Canonical SMILES: CC(c1onc(n1)C1CCCN1)C
• InChI: InChI=1S/C9H15N3O/c1-6(2)9-11-8(12-13-9)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3
• InChIKey: WKTDGUSTKNDUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18265355
• PubChem SID: 164323281
• PubChem CID: 62388483

CALCULATED PROPERTIES

• Molar Refractivity: 50.3612 cm^3
• Polarizability: 19.058735 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63800806
• LogD (pH = 7.4): 1.1025106
• Log P: 1.731464

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.483

Product Information

• Purity: 95%