C18H20NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HETO
FormulaC18H20NO4
IUPAC InChI Key
ZPMITTWSINBSIO-XPFZZIKOSA-N
IUPAC InChI
InChI=1S/C18H21NO4/c1-18(2)9-14(20)13(16(21)15(18)17(22)23-3)11-19-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/b19-11+/t13?,15-/m0/s1
IUPAC Name
methyl (1S,5R)-2,2-dimethyl-4,6-dioxo-5-(phenylmethyliminomethyl)cyclohexane-1-carboxylate
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C/N=C/[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)CC1=O
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1824565
ChEMBL ID 3212375
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time2:00:32 (hh:mm:ss)

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