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

• ChemBase ID: 68327
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: N1(CCC(CC1)c1oc(nn1)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(o1)C)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O3/c1-9-14-15-11(18-9)10-5-7-16(8-6-10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: ITRKRVBZAWBSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 280110-69-2
• MDL Number: MFCD13193509
• PubChem SID: 162034059
• PubChem CID: 21098364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5875859
• LogD (pH = 7.4): 0.5875859
• Log P: 0.5875859
• Molar Refractivity: 71.2917 cm^3
• Polarizability: 26.857555 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%