(R)-4-Benzyl-2-oxazolidinone | C10H11NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6RMZ
FormulaC10H11NO2
IUPAC InChI Key
OJOFMLDBXPDXLQ-SECBINFHSA-N
IUPAC InChI
InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1
IUPAC Name
(4R)-4-(phenylmethyl)-1,3-oxazolidin-2-one
Common Name(R)-4-Benzyl-2-oxazolidinone
Canonical SMILES (Daylight)
O=C1OC[C@H](N1)Cc1ccccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID68077
ChemSpider ID2016709
ChEMBL ID 1366601
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time10 days, 9:37:58 (hh:mm:ss)

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