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877399-74-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:70810 http://www.chembase.cn/molecule-70810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
877399-74-1
MDL Number
MFCD11112131
PubChem SID
162036520
PubChem CID
45480279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45480279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9128702  LogD (pH = 7.4) 2.9128997 
Log P 2.9129  Molar Refractivity 109.768 cm3
Polarizability 40.420944 Å3 Polar Surface Area 65.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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