Methyl4-[(2-oxo-2-phenylethyl)amino]benzoate | C16H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A7AQ
FormulaC16H15NO3
IUPAC InChI Key
UGCZUTLGRZMATM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c1-20-16(19)13-7-9-14(10-8-13)17-11-15(18)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
IUPAC Name
methyl 4-[(2-oxo-2-phenylethyl)amino]benzoate
Common NameMethyl4-[(2-oxo-2-phenylethyl)amino]benzoate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)NCC(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329616
ChemSpider ID689641
ChEMBL ID 1597563
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:50:15 (hh:mm:ss)

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