3,5-Dimethylphenyl4-morpholinecarboxylate | C13H17NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MFE2
FormulaC13H17NO3
IUPAC InChI Key
UAXFXCOYLNFUKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17NO3/c1-10-7-11(2)9-12(8-10)17-13(15)14-3-5-16-6-4-14/h7-9H,3-6H2,1-2H3
IUPAC Name
(3,5-dimethylphenyl) morpholine-4-carboxylate
Common Name3,5-Dimethylphenyl4-morpholinecarboxylate
Canonical SMILES (Daylight)
O1CCN(CC1)C(=O)Oc1cc(cc(c1)C)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID281575
ChemSpider ID2252757
ChEMBL ID 1412023
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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