tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 801259
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1n[nH]cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc[nH]n1)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11-4-7-14-15-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,14,15)
• InChIKey: QZOZGYVJVHYVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate
• Synonyms: 1-PIPERIDINECARBOXYLIC ACID, 4-(1H-PYRAZOL-3-YL)-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 278798-07-5

CALCULATED PROPERTIES

• Acid pKa: 14.357473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7954797
• LogD (pH = 7.4): 1.7955698
• Log P: 1.795571
• Molar Refractivity: 69.7636 cm^3
• Polarizability: 26.737505 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%