N-Methyl-2-oxo-1-azetidinecarboxamide | C5H8N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TXR0
FormulaC5H8N2O2
IUPAC InChI Key
BJNYXIQLRHIDRE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H8N2O2/c1-6-5(9)7-3-2-4(7)8/h2-3H2,1H3,(H,6,9)
IUPAC Name
N-methyl-2-oxoazetidine-1-carboxamide
Common NameN-Methyl-2-oxo-1-azetidinecarboxamide
Canonical SMILES (Daylight)
CNC(=O)N1CCC1=O
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID43292
ChemSpider ID420257
ChEMBL ID 122282
Visibility Public
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Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 19:17:06 (hh:mm:ss)

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