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1218790-82-9 molecular structure
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(3-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}phenyl)boronic acid

ChemBase ID: 290689
Molecular Formular: C16H23BN2O5
Molecular Mass: 334.17522
Monoisotopic Mass: 334.17000225
SMILES and InChIs

SMILES:
O=C(c1cc(B(O)O)ccc1)N1CCN(C(=O)OC(C)(C)C)CC1
Canonical SMILES:
O=C(N1CCN(CC1)C(=O)c1cccc(c1)B(O)O)OC(C)(C)C
InChI:
InChI=1S/C16H23BN2O5/c1-16(2,3)24-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(11-12)17(22)23/h4-6,11,22-23H,7-10H2,1-3H3
InChIKey:
ULYBKVRJSMFUJC-UHFFFAOYSA-N

Cite this record

CBID:290689 http://www.chembase.cn/molecule-290689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}phenyl)boronic acid
IUPAC Traditional name
3-[4-(tert-butoxycarbonyl)piperazine-1-carbonyl]phenylboronic acid
Synonyms
(3-(4-(tert-Butoxycarbonyl)piperazine-1-carbonyl)phenyl)boronic acid
CAS Number
1218790-82-9
PubChem SID
180676220
PubChem CID
46739668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230024 Please log in.
Data Source Data ID
PubChem 46739668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.607748  H Acceptors
H Donor LogD (pH = 5.5) 1.347363 
LogD (pH = 7.4) 1.3217217  Log P 1.3477 
Molar Refractivity 85.2258 cm3 Polarizability 34.15781 Å3
Polar Surface Area 90.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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