C15H20N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OV0V
FormulaC15H20N2O2
IUPAC InChI Key
ARTYZBLKDXNPKZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H20N2O2/c1-12-2-4-14(5-3-12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3
IUPAC Name
(4-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)OC(=O)N1CCN2CC[C@@H]1CC2
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID615324
ChEMBL ID 554169
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time7:35:44 (hh:mm:ss)

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