Cyclopropyl[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methanone | C10H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)81LG
FormulaC10H16N2O
IUPAC InChI Key
OEWOQZPDLZUIGU-DTORHVGOSA-N
IUPAC InChI
InChI=1S/C10H16N2O/c13-10(7-1-2-7)12-5-8-3-11-4-9(8)6-12/h7-9,11H,1-6H2/t8-,9+
IUPAC Name
Common NameCyclopropyl[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methanone
Canonical SMILES (Daylight)
O=C(C1CC1)N1C[C@@H]2[C@H](C1)CNC2
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152871
ChemSpider ID48065322
ChEMBL ID 2179961
Visibility Public
Molecule Tags

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:02:38 (hh:mm:ss)

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