C17H18N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)917S
FormulaC17H18N2O4S
IUPAC InChI Key
WYAIOUOZIUGSSV-UONOGXRCSA-N
IUPAC InChI
InChI=1S/C17H18N2O4S/c1-22-12-5-3-11(4-6-12)13-7-19(8-14(13)17(21)23-2)16(20)15-9-24-10-18-15/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14+/m0/s1
IUPAC Name
methyl (3S,4R)-4-(4-methoxyphenyl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)OC)C(=O)[C]1=CSC=[N]=1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633459
ChEMBL ID 3448778
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 Time3:03:49 (hh:mm:ss)

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