(4R,5S)-5-(Hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one | C11H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X2P9
FormulaC11H13NO4
IUPAC InChI Key
BUIFCOFNXXUCMV-NXEZZACHSA-N
IUPAC InChI
InChI=1S/C11H13NO4/c1-15-8-4-2-7(3-5-8)10-9(6-13)16-11(14)12-10/h2-5,9-10,13H,6H2,1H3,(H,12,14)/t9-,10-/m1/s1
IUPAC Name
(4R,5S)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one
Common Name(4R,5S)-5-(Hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one
Canonical SMILES (Daylight)
OC[C@H]1OC(=O)N[C@@H]1c1ccc(cc1)OC
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID154751
ChemSpider ID9462496
ChEMBL ID 3261218
Visibility Public
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Format

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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 Time2 days, 5:09:19 (hh:mm:ss)

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