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1076200-09-3 molecular structure
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1-(3-{[(ethoxycarbonyl)oxy]carbonyl}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

ChemBase ID: 168385
Molecular Formular: C14H21NO5
Molecular Mass: 283.32024
Monoisotopic Mass: 283.14197278
SMILES and InChIs

SMILES:
C1(=CC(N(C1(C)C)C(=O)C)(C)C)C(=O)OC(=O)OCC
Canonical SMILES:
CCOC(=O)OC(=O)C1=CC(N(C1(C)C)C(=O)C)(C)C
InChI:
InChI=1S/C14H21NO5/c1-7-19-12(18)20-11(17)10-8-13(3,4)15(9(2)16)14(10,5)6/h8H,7H2,1-6H3
InChIKey:
GWMKXLZHMWOKTQ-UHFFFAOYSA-N

Cite this record

CBID:168385 http://www.chembase.cn/molecule-168385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-{[(ethoxycarbonyl)oxy]carbonyl}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
IUPAC Traditional name
1-(3-{[(ethoxycarbonyl)oxy]carbonyl}-2,2,5,5-tetramethylpyrrol-1-yl)ethanone
Synonyms
1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxylic Acid Anhydride with Ethyl Hydrogen Carbonate
Ethyl 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carbonyloxyformate
CAS Number
1076200-09-3
PubChem SID
162262517
PubChem CID
45039177

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E896350 external link Add to cart
PubChem 45039177 external link
Data Source Data ID Price
TRC
E896350 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7223696  LogD (pH = 7.4) 1.7223705 
Log P 1.7223705  Molar Refractivity 72.5326 cm3
Polarizability 28.359936 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate, expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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