C17H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OZ7Y
FormulaC17H21NO4
IUPAC InChI Key
ZSTXFOWBWREAJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21NO4/c1-4-17(3)10-14(19)18(15(20)11-17)13-8-6-12(7-9-13)16(21)22-5-2/h6-9H,4-5,10-11H2,1-3H3
IUPAC Name
ethyl 4-(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)benzoate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1ccc(cc1)N1C(=O)CC(CC1=O)(C)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719590
ChEMBL ID 1333569
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:36:04 (hh:mm:ss)

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