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113806-36-3 molecular structure
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ethyl 2-[(2R,4S)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate

ChemBase ID: 160955
Molecular Formular: C21H21NO5
Molecular Mass: 367.39514
Monoisotopic Mass: 367.14197278
SMILES and InChIs

SMILES:
O1C(=O)[C@@](N([C@H]1c1ccccc1)C(=O)c1ccccc1)(CC(=O)OCC)C
Canonical SMILES:
CCOC(=O)C[C@@]1(C)C(=O)O[C@@H](N1C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H21NO5/c1-3-26-17(23)14-21(2)20(25)27-19(16-12-8-5-9-13-16)22(21)18(24)15-10-6-4-7-11-15/h4-13,19H,3,14H2,1-2H3/t19-,21+/m1/s1
InChIKey:
PZJIKKSTYYIFPV-CTNGQTDRSA-N

Cite this record

CBID:160955 http://www.chembase.cn/molecule-160955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(2R,4S)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate
IUPAC Traditional name
ethyl 2-[(2R,4S)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate
Synonyms
(2R-trans)-3-Benzoyl-4-methyl-5-oxo-2-phenyl-4-oxazolidineacetic Acid Ethyl Ester
(2R,4S)-3-Benzoyl-4-ethoxylcarbonylmethyl-4-methyl-5-oxazolidinone
CAS Number
113806-36-3
PubChem SID
162255090
PubChem CID
11969759

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B208140 external link Add to cart
PubChem 11969759 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 11969759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.636362  LogD (pH = 7.4) 3.636362 
Log P 3.636362  Molar Refractivity 97.925 cm3
Polarizability 38.29951 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
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
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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INTERNET

INTERNET

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