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

• ChemBase ID: 297668
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: CC(C)c1nc(on1)C1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)12-16-13(21-17-12)11-7-6-8-18(9-11)14(19)20-15(3,4)5/h10-11H,6-9H2,1-5H3
• InChIKey: OQXRKRVNELPYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate; 1-Boc-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine; 1-Boc-3-(3-异丙基-1,2,4-恶二唑-5-基)哌啶

Database IDs

• CAS Number: 902837-24-5
• MDL Number: MFCD08064270
• PubChem SID: 180683199
• PubChem CID: 44721357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.104997
• LogD (pH = 7.4): 3.104997
• Log P: 3.104997
• Molar Refractivity: 80.2133 cm^3
• Polarizability: 30.516642 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%