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540752-87-2 molecular structure
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tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

ChemBase ID: 807660
Molecular Formular: C21H33BN2O4
Molecular Mass: 388.30872
Monoisotopic Mass: 388.25333795
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1cc(ccc1)N1CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-13-11-23(12-14-24)17-10-8-9-16(15-17)22-27-20(4,5)21(6,7)28-22/h8-10,15H,11-14H2,1-7H3
InChIKey:
RJUYJGNYCCEDAH-UHFFFAOYSA-N

Cite this record

CBID:807660 http://www.chembase.cn/molecule-807660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
Synonyms
3-[4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]PHENYLBORONIC ACID PINACOL ESTER
CAS Number
540752-87-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25799 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25799 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.72841  LogD (pH = 7.4) 4.7285976 
Log P 4.7286  Molar Refractivity 105.8922 cm3
Polarizability 42.885532 Å3 Polar Surface Area 51.24 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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