C20H37NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SF0E
FormulaC20H37NO3
IUPAC InChI Key
XPYLKZZOBVLVHB-IMFGXOCKSA-N
IUPAC InChI
InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16-,18+,20-/m1/s1
IUPAC Name
[(2R)-1-diethylaminopropan-2-yl] (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate
Common Name
Canonical SMILES (Daylight)
CCN(C[C@H](OC(=O)[C@@H]1CCCC[C@@]1(O)C1CCCCC1)C)CC
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID568354
ChEMBL ID 2105372
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5 days, 1:26:17 (hh:mm:ss)

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