C16H17F3N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EM1H
FormulaC16H17F3N2O5
IUPAC InChI Key
SQMNCLANJWZZOG-NSHDSACASA-N
IUPAC InChI
InChI=1S/C16H17F3N2O5/c1-23-9-11-8-21(15(22)25-11)14-12-4-3-10(7-13(12)26-20-14)24-6-2-5-16(17,18)19/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
IUPAC Name
(5S)-5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
Common Name
Canonical SMILES (Daylight)
COC[C@H]1OC(=O)N(C1)c1noc2c1ccc(c2)OCCCC(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755060
ChEMBL ID 3354977
Visibility Public
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NMR Parameters

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 Time3:14:40 (hh:mm:ss)

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