3-[(2S,4S)-4-(Methoxymethyl)-1-methyl-2-pyrrolidinyl]pyridine | C12H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GKUW
FormulaC12H18N2O
IUPAC InChI Key
OCGFNRGPHRZHOD-PRWSFJOGSA-N
IUPAC InChI
InChI=1S/C12H19N2O/c1-14-8-10(9-15-2)6-12(14)11-4-3-5-13-7-11/h3-5,7,10-12H,6,8-9H2,1-2H3/t10-,11?,12-/m0/s1
IUPAC Name
Common Name3-[(2S,4S)-4-(Methoxymethyl)-1-methyl-2-pyrrolidinyl]pyridine
Canonical SMILES (Daylight)
COC[C@@H]1CN([C@@H](C1)C1=CC=[CH]=[N]=C1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID232383
ChemSpider ID23201448
ChEMBL ID 119227
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 Time34 days, 22:59:59 (hh:mm:ss)

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