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

• ChemBase ID: 248840
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: n1c(onc1C)C1(CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)(C)c1onc(n1)C)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O3/c1-10-15-11(20-16-10)14(5)6-8-17(9-7-14)12(18)19-13(2,3)4/h6-9H2,1-5H3
• InChIKey: DMYCCMHLYVGOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304750
• PubChem CID: 71758605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3633401
• LogD (pH = 7.4): 2.3633401
• Log P: 2.3633401
• Molar Refractivity: 75.6669 cm^3
• Polarizability: 28.686098 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.186

Product Information

• Purity: 95%