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

• ChemBase ID: 297667
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: CCCc1nc(on1)C1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: CCCc1noc(n1)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-5-7-12-16-13(21-17-12)11-8-6-9-18(10-11)14(19)20-15(2,3)4/h11H,5-10H2,1-4H3
• InChIKey: NLEBEMVAMPWQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 902837-23-4
• MDL Number: MFCD08064269
• PubChem SID: 180683198
• PubChem CID: 44721356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9885747
• LogD (pH = 7.4): 2.9885747
• Log P: 2.9885747
• Molar Refractivity: 80.2398 cm^3
• Polarizability: 30.516844 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• 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