C15H21NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0YMY
FormulaC15H21NO2
IUPAC InChI Key
LUKSBMJXPCFBKO-WFASDCNBSA-N
IUPAC InChI
InChI=1S/C15H21NO2/c1-4-14(17)18-15(10-11-16(3)12(15)2)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)O[C@]1(CCN([C@H]1C)C)c1ccccc1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID572743
ChEMBL ID 2110974
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 7:08:29 (hh:mm:ss)

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