tert-butyl 3-(1H-pyrazol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 801641
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: C1CCN(CC1n1nccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)n1cccn1)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)15-8-4-6-11(10-15)16-9-5-7-14-16/h5,7,9,11H,4,6,8,10H2,1-3H3
• InChIKey: YWWZZIFTZXYBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1H-pyrazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(pyrazol-1-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(1H-PYRAZOL-1-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7853366
• LogD (pH = 7.4): 1.7854584
• Log P: 1.78546
• Molar Refractivity: 79.8921 cm^3
• Polarizability: 26.738348 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%