Methyl (1S,2S,3R,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C17H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1i7z
FormulaC17H21NO4
IUPAC InChI Key
ZPUCINDJVBIVPJ-BARDWOONSA-N
IUPAC InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m1/s1
IUPAC Name
methyl (1S,2S,3R,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Common NameMethyl (1S,2S,3R,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Canonical SMILES (Daylight)
COC(=O)[C@@H]1[C@@H](C[C@@H]2N([C@H]1CC2)C)OC(=O)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID4441
ChemSpider ID559093
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 Time23:21:05 (hh:mm:ss)

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