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127020-33-1 molecular structure
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1,3-diethyl 2-acetamido-2-{[2-(methoxymethyl)-5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]methyl}propanedioate

ChemBase ID: 168382
Molecular Formular: C16H24N2O8
Molecular Mass: 372.37036
Monoisotopic Mass: 372.15326574
SMILES and InChIs

SMILES:
c1(c(on(c1=O)COC)C)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C
Canonical SMILES:
COCn1oc(c(c1=O)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)C
InChI:
InChI=1S/C16H24N2O8/c1-6-24-14(21)16(17-11(4)19,15(22)25-7-2)8-12-10(3)26-18(9-23-5)13(12)20/h6-9H2,1-5H3,(H,17,19)
InChIKey:
BMVFRLKNIQQRIE-UHFFFAOYSA-N

Cite this record

CBID:168382 http://www.chembase.cn/molecule-168382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-acetamido-2-{[2-(methoxymethyl)-5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]methyl}propanedioate
IUPAC Traditional name
1,3-diethyl 2-acetamido-2-{[2-(methoxymethyl)-5-methyl-3-oxo-1,2-oxazol-4-yl]methyl}propanedioate
Synonyms
2-Acetylamino-2-(2-ethyl-5-methyl-3-oxo-2,3-dihydro-isoxazol-4-ylmethyl)-malonic Acid Diethyl Ester
Ethyl 2-Acetamido-2-ethoxycarbonyl-3-(2-ethyl-5-methyl-3-oxoisoxazolin-4-yl)propionate
CAS Number
127020-33-1
PubChem SID
162262514
PubChem CID
29979640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E894920 external link Add to cart
PubChem 29979640 external link
Data Source Data ID Price
TRC
E894920 external link Add to cart Please log in.
Data Source Data ID
PubChem 29979640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 4.2620277 
H Acceptors H Donor
LogD (pH = 5.5) -1.4606308  LogD (pH = 7.4) -3.1460052 
Log P -0.201308  Molar Refractivity 88.6986 cm3
Polarizability 34.806343 Å3 Polar Surface Area 120.47 Å2
Rotatable Bonds 11 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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