N-{[(3S,3aR)-1-Oxo-3,3a,4,5-tetrahydro[1,3]oxazolo[3,4-a]quinolin-3-yl]methylacetamide | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)82DK
FormulaC14H16N2O3
IUPAC InChI Key
RKMUOGQDKUAEDO-OLZOCXBDSA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c1-9(17)15-8-13-12-7-6-10-4-2-3-5-11(10)16(12)14(18)19-13/h2-5,12-13H,6-8H2,1H3,(H,15,17)/t12-,13+/m1/s1
IUPAC Name
Common NameN-{[(3S,3aR)-1-Oxo-3,3a,4,5-tetrahydro[1,3]oxazolo[3,4-a]quinolin-3-yl]methylacetamide
Canonical SMILES (Daylight)
CC(=O)NC[C@@H]1OC(=O)N2[C@@H]1CCc1c2cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304150
ChemSpider ID23119325
ChEMBL ID 21245
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:32:42 (hh:mm:ss)

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