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874297-80-0 molecular structure
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3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

ChemBase ID: 90233
Molecular Formular: C18H27BN2O3
Molecular Mass: 330.22958
Monoisotopic Mass: 330.21147313
SMILES and InChIs

SMILES:
O1C(C)(C)C(C)(C)OB1c1ccc(cc1)NC(=O)NC1CCCC1
Canonical SMILES:
O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CCCC1
InChI:
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)13-9-11-15(12-10-13)21-16(22)20-14-7-5-6-8-14/h9-12,14H,5-8H2,1-4H3,(H2,20,21,22)
InChIKey:
XIRYAWDMLJRGHR-UHFFFAOYSA-N

Cite this record

CBID:90233 http://www.chembase.cn/molecule-90233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
IUPAC Traditional name
3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Synonyms
1-Cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
4-(3-Cyclopentylureido)benzeneboronic acid pinacol ester
1-Cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
4-(3-Cyclopentylureido)benzeneboronic acid, pinacol ester
4-[(Cyclopentylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%
4-(3-环戊基脲)苯硼酸频哪酯
CAS Number
874297-80-0
MDL Number
MFCD09027290
PubChem SID
162077070
PubChem CID
16125165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16125165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.727332  H Acceptors
H Donor LogD (pH = 5.5) 4.39 
LogD (pH = 7.4) 4.389998  Log P 4.39 
Molar Refractivity 90.5627 cm3 Polarizability 36.64987 Å3
Polar Surface Area 59.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
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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