Methyl2-{[(5-cyclopropyl-1,2-oxazol-3-yl)carbonyl]aminobenzoate | C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M9QJ
FormulaC15H14N2O4
IUPAC InChI Key
ICGOQYFDVNRDCM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N2O4/c1-20-15(19)10-4-2-3-5-11(10)16-14(18)12-8-13(21-17-12)9-6-7-9/h2-5,8-9H,6-7H2,1H3,(H,16,18)
IUPAC Name
methyl 2-[(5-cyclopropyl1,2-oxazole-3-carbonyl)amino]benzoate
Common NameMethyl2-{[(5-cyclopropyl-1,2-oxazol-3-yl)carbonyl]aminobenzoate
Canonical SMILES (Daylight)
COC(=O)c1c(NC(=O)c2cc(on2)C2CC2)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328894
ChemSpider ID4468831
ChEMBL ID 1574230
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time3 days, 4:24:12 (hh:mm:ss)

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