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330794-35-9 molecular structure
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tert-butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate

ChemBase ID: 811456
Molecular Formular: C18H28BNO4
Molecular Mass: 333.23022
Monoisotopic Mass: 333.21113878
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)CNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21)
InChIKey:
CUDCEJRRWNIPDL-UHFFFAOYSA-N

Cite this record

CBID:811456 http://www.chembase.cn/molecule-811456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
IUPAC Traditional name
tert-butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
Synonyms
4-((N-BOC-AMINO)METHYL)PHENYLBORONIC ACID PINACOL ESTER
CAS Number
330794-35-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30851 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30851 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.4126215  H Acceptors
H Donor LogD (pH = 5.5) 4.3033 
LogD (pH = 7.4) 4.3033  Log P 4.3033 
Molar Refractivity 89.0595 cm3 Polarizability 36.944237 Å3
Polar Surface Area 56.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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