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1000018-21-2 molecular structure
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benzyl 4-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperazine-1-carboxylate

ChemBase ID: 44373
Molecular Formular: C17H25N3O6S
Molecular Mass: 399.4619
Monoisotopic Mass: 399.14640654
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(=O)OC(C)(C)C)N1CCN(C(=O)OCc2ccccc2)CC1
Canonical SMILES:
O=C(N1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C)OCc1ccccc1
InChI:
InChI=1S/C17H25N3O6S/c1-17(2,3)26-15(21)18-27(23,24)20-11-9-19(10-12-20)16(22)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,21)
InChIKey:
KUDXQVYDLHKECF-UHFFFAOYSA-N

Cite this record

CBID:44373 http://www.chembase.cn/molecule-44373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperazine-1-carboxylate
IUPAC Traditional name
benzyl 4-[(tert-butoxycarbonyl)aminosulfonyl]piperazine-1-carboxylate
Synonyms
Benzyl 4-{[(tert-butoxycarbonyl)amino]-sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate
Benzyl 4-{[(tert-butoxycarbonyl)amino]sulphonyl}piperazine-1-carboxylate
Piperazine-1-sulphonamide, N1-BOC N4-CBZ protected
benzyl 4-{[(tert-butoxycarbonyl)amino]sulfonyl}tetrahydro-1(2H)-pyrazinecarboxylate
CAS Number
1000018-21-2
MDL Number
MFCD09864831
PubChem SID
162049136
PubChem CID
42544146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42544146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8037608  H Acceptors
H Donor LogD (pH = 5.5) 0.59946537 
LogD (pH = 7.4) 0.5928265  Log P 1.5356854 
Molar Refractivity 98.1876 cm3 Polarizability 39.46631 Å3
Polar Surface Area 105.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98 - 110 °C expand Show data source
98-110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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