tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate

• ChemBase ID: 70810
• Molecular Formular: C19H32BN3O4
• Molecular Mass: 377.28608
• Monoisotopic Mass: 377.24858692
• SMILES: N1(CCC(CC1)n1ncc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1ncc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H32BN3O4/c1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20/h12-13,15H,8-11H2,1-7H3
• InChIKey: QSQWENQPOSRWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 877399-74-1
• MDL Number: MFCD11112131
• PubChem SID: 162036520
• PubChem CID: 45480279

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9128702
• LogD (pH = 7.4): 2.9128997
• Log P: 2.9129
• Molar Refractivity: 109.768 cm^3
• Polarizability: 40.420944 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%