Methyl(4R)-4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate | C14H14FNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PTWL
FormulaC14H14FNO3
IUPAC InChI Key
XHVYVMWZPKQRSN-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C14H14FNO3/c1-8-13(14(18)19-2)10(7-12(17)16-8)9-5-3-4-6-11(9)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
IUPAC Name
methyl (4R)-4-(2-fluorophenyl)-2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
Common NameMethyl(4R)-4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
Canonical SMILES (Daylight)
COC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID255329
ChemSpider ID664720
ChEMBL ID 2132162
Visibility Public
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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 Time34 days, 22:59:59 (hh:mm:ss)

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