tert-butyl 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

• ChemBase ID: 29932
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: N1(CCC(CC1)c1onc(n1)C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)12-16-13(21-17-12)11-6-8-18(9-7-11)14(19)20-15(3,4)5/h10-11H,6-9H2,1-5H3
• InChIKey: QIHZUQZZJHBESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
• Synonyms: 4-(3-Isopropyl-[1,2,4]oxadiazol-5-yl)piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 913264-42-3
• MDL Number: MFCD11226634
• PubChem SID: 160993239
• PubChem CID: 37859644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9590573
• LogD (pH = 7.4): 2.9590573
• Log P: 2.9590573
• Molar Refractivity: 80.3673 cm^3
• Polarizability: 30.516712 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%