Ethyl(2R,3R)-2,3-dibromo-3-phenylpropanoate | C11H12Br2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XNGH
FormulaC11H12Br2O2
IUPAC InChI Key
CCYOCUPSKJUNMD-ZJUUUORDSA-N
IUPAC InChI
InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m1/s1
IUPAC Name
ethyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
Common NameEthyl(2R,3R)-2,3-dibromo-3-phenylpropanoate
Canonical SMILES (Daylight)
CCOC(=O)[C@H]([C@@H](c1ccccc1)Br)Br
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID122675
ChemSpider ID5362596
ChEMBL ID 2252070
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time11:48:09 (hh:mm:ss)

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