C16H21N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I91O
FormulaC16H21N3O3
IUPAC InChI Key
SYDIPFITQJAYKP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22N3O3/c20-16(18-10-2-1-3-11-18)14-12-13(19(21)22)6-7-15(14)17-8-4-5-9-17/h6-7,12H,1-5,8-11H2,(H,21,22)
IUPAC Name
(5-nitro-2-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanone
Common Name
Canonical SMILES (Daylight)
O=C(c1cc(ccc1N1CCCC1)[N+](=O)[O-])N1CCCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734375
ChEMBL ID 1704009
Visibility Public
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1H NMR Spectrum

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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 Time1:42:41 (hh:mm:ss)

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