(2R,6S)-2,6-Dimethylpiperidine | C7H15N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F375
FormulaC7H15N
IUPAC InChI Key
SDGKUVSVPIIUCF-KNVOCYPGSA-N
IUPAC InChI
InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+
IUPAC Name
(2R,6S)-2,6-dimethylpiperidine
Common Name(2R,6S)-2,6-Dimethylpiperidine
Canonical SMILES (Daylight)
C[C@@H]1CCC[C@@H](N1)C
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID691
ChemSpider ID557009
ChEMBL ID 1517793
Visibility Public
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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 Time17:30:15 (hh:mm:ss)

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