Methyl(4R)-4-hydroxy-1-(phenylsulfonyl)-L-prolinate | C12H15NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HP5B
FormulaC12H15NO5S
IUPAC InChI Key
KATQZGNGQJYXSJ-KOLCDFICSA-N
IUPAC InChI
InChI=1S/C12H15NO5S/c1-18-12(15)11-7-9(14)8-13(11)19(16,17)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11+/m1/s1
IUPAC Name
methyl (2S,4R)-4-hydroxy-1-phenylsulfonylpyrrolidine-2-carboxylate
Common NameMethyl(4R)-4-hydroxy-1-(phenylsulfonyl)-L-prolinate
Canonical SMILES (Daylight)
COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccccc1)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274559
ChemSpider ID19911326
ChEMBL ID 505724
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:17:10 (hh:mm:ss)

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