Home > Compound List > Compound details
1000018-25-6 molecular structure
click picture or here to close

ethyl 1-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-4-carboxylate

ChemBase ID: 44379
Molecular Formular: C13H24N2O6S
Molecular Mass: 336.40446
Monoisotopic Mass: 336.1355075
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(=O)OC(C)(C)C)N1CCC(C(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)C1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)
InChIKey:
HWLHFRDIBQJGNI-UHFFFAOYSA-N

Cite this record

CBID:44379 http://www.chembase.cn/molecule-44379.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-({[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-[(tert-butoxycarbonyl)aminosulfonyl]piperidine-4-carboxylate
Synonyms
Ethyl 1-{[(tert-butoxycarbonyl)amino]sulfonyl}-4-piperidinecarboxylate
Ethyl 1-{[(tert-butoxycarbonyl)amino]sulphonyl}piperidine-4-carboxylate
4-(Ethoxycarbonyl)piperidine-1-sulphonamide, N-BOC protected
CAS Number
1000018-25-6
MDL Number
MFCD09864838
PubChem SID
162049142
PubChem CID
42544151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42544151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8181787  H Acceptors
H Donor LogD (pH = 5.5) -0.24242122 
LogD (pH = 7.4) -0.24913803  Log P 0.69372 
Molar Refractivity 79.5297 cm3 Polarizability 32.470013 Å3
Polar Surface Area 102.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81 °C expand Show data source
79-81°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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle