1-[(1S)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl]-4-piperidinecarboxamide | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)57NA
FormulaC14H16N2O3
IUPAC InChI Key
SKVJABCJKKPAIP-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c15-12(17)9-5-7-16(8-6-9)13-10-3-1-2-4-11(10)14(18)19-13/h1-4,9,13H,5-8H2,(H2,15,17)/t13-/m0/s1
IUPAC Name
1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]piperidine-4-carboxamide
Common Name1-[(1S)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl]-4-piperidinecarboxamide
Canonical SMILES (Daylight)
NC(=O)[C@H]1CCN(CC1)[C@H]1OC(=O)c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328861
ChemSpider ID657414
ChEMBL ID 1573133
Visibility Public
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Format

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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, 16:13:56 (hh:mm:ss)

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