Ethyl[(5S)-4-(2,4-dichlorophenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate | C13H14Cl2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HQ9A
FormulaC13H14Cl2N2O4
IUPAC InChI Key
PRYAIQIMLKCQCB-NSHDSACASA-N
IUPAC InChI
InChI=1S/C13H14Cl2N2O4/c1-3-20-12(18)7-11-17(13(19)16(2)21-11)10-5-4-8(14)6-9(10)15/h4-6,11H,3,7H2,1-2H3/t11-/m0/s1
IUPAC Name
ethyl 2-[(5S)-4-(2,4-dichlorophenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate
Common NameEthyl[(5S)-4-(2,4-dichlorophenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate
Canonical SMILES (Daylight)
CCOC(=O)C[C@@H]1ON(C(=O)N1c1ccc(cc1Cl)Cl)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329552
ChemSpider ID1231280
ChEMBL ID 1595722
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:41:22 (hh:mm:ss)

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