(3R,4S)-3-Benzyl-4-(bromomethyl)-2-oxetanone | C11H11BrO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U0N9
FormulaC11H11BrO2
IUPAC InChI Key
GGEUYQPTWGLJLG-NXEZZACHSA-N
IUPAC InChI
InChI=1S/C11H11BrO2/c12-7-10-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1
IUPAC Name
(3R,4S)-4-(bromomethyl)-3-(phenylmethyl)oxetan-2-one
Common Name(3R,4S)-3-Benzyl-4-(bromomethyl)-2-oxetanone
Canonical SMILES (Daylight)
BrC[C@H]1OC(=O)[C@@H]1Cc1ccccc1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID71957
ChemSpider ID8642938
ChEMBL ID 26280
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 days, 15:29:37 (hh:mm:ss)

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