[(4S)-4-Methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol | C11H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PGEO
FormulaC11H13NO2
IUPAC InChI Key
AMAGYPIRQVGAAS-NSHDSACASA-N
IUPAC InChI
InChI=1S/C11H13NO2/c1-11(7-13)8-14-10(12-11)9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3/t11-/m0/s1
IUPAC Name
[(4S)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methanol
Common Name[(4S)-4-Methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
Canonical SMILES (Daylight)
OC[C@@]1(C)COC(=N1)c1ccccc1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID121237
ChemSpider ID1243944
ChEMBL ID 1897616
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time8:19:28 (hh:mm:ss)

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