Ethyl(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-4-carboxylate | C14H16ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CPPN
FormulaC14H16ClNO3
IUPAC InChI Key
GHKJKXIMOFTAGT-XDTLVQLUSA-N
IUPAC InChI
InChI=1S/C14H16ClNO3/c1-2-18-14(17)12-9-5-6-19-13(9)10-7-8(15)3-4-11(10)16-12/h3-4,7,9,12-13,16H,2,5-6H2,1H3/t9-,12-,13-/m0/s1
IUPAC Name
ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-4-carboxylate
Common NameEthyl(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-4-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCO2)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335651
ChemSpider ID328591
ChEMBL ID 1979060
Visibility Public
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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, 7:39:54 (hh:mm:ss)

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