(2R)-2,5-Dihydro-1H-pyrrole-2-carboxylicacid | C5H7NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KP2P
FormulaC5H7NO2
IUPAC InChI Key
QWMDGWHSNVTHFZ-SCSAIBSYSA-N
IUPAC InChI
InChI=1S/C5H8NO2/c7-5(8)4-2-1-3-6-4/h1-2,4H,3,6H2,(H,7,8)/t4-/m1/s1
IUPAC Name
Common Name(2R)-2,5-Dihydro-1H-pyrrole-2-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C@@H]1[NH2]CC=C1
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID99776
ChemSpider ID5362146
ChEMBL ID 310623
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time6:28:21 (hh:mm:ss)

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