2-Methyl-2-propanyl(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate | C10H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5KUE
FormulaC10H15NO3
IUPAC InChI Key
JKCMHTNELDNMNY-JGVFFNPUSA-N
IUPAC InChI
InChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3/t7-,8+/m0/s1
IUPAC Name
tert-butyl (1R,4S)-5-oxa-6-azabicyclo[2.2.1]hept-2-ene-6-carboxylate
Common Name2-Methyl-2-propanyl(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
Canonical SMILES (Daylight)
O=C(N1O[C@H]2C[C@@H]1C=C2)OC(C)(C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151309
ChemSpider ID8830886
ChEMBL ID 1916793
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 Time10:25:32 (hh:mm:ss)

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