4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase ID: 815611
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: o1nc(nc1C1CCNCC1)C(C)(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCNCC1)(C)C
• InChI: InChI=1S/C11H19N3O/c1-11(2,3)10-13-9(15-14-10)8-4-6-12-7-5-8/h8,12H,4-7H2,1-3H3
• InChIKey: WFJAVLSRTDDOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3-tert-butyl-5-(piperidin-4-yl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1036625-17-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0091002
• LogD (pH = 7.4): 4.1839658E-4
• Log P: 2.305415
• Molar Refractivity: 59.8732 cm^3
• Polarizability: 22.6549 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%