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870703-73-4 molecular structure
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tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

ChemBase ID: 71349
Molecular Formular: C17H23N3O6
Molecular Mass: 365.38102
Monoisotopic Mass: 365.15868547
SMILES and InChIs

SMILES:
c1(c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc([N+](=O)[O-])c1)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
InChI:
InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)14-6-5-12(20(23)24)11-13(14)15(21)25-4/h5-6,11H,7-10H2,1-4H3
InChIKey:
WXDHETYREQPFEV-UHFFFAOYSA-N

Cite this record

CBID:71349 http://www.chembase.cn/molecule-71349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
Synonyms
tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
tert-Butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]-piperazine-1-carboxylate
CAS Number
870703-73-4
MDL Number
MFCD07369745
PubChem SID
162036939
PubChem CID
16217873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7720156  LogD (pH = 7.4) 2.7720156 
Log P 2.7720156  Molar Refractivity 95.5871 cm3
Polarizability 35.619606 Å3 Polar Surface Area 104.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119 °C expand Show data source
117-119°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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