C17H23NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BUTI
FormulaC17H23NO3
IUPAC InChI Key
UQEGBNLHDAVBHQ-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C17H23NO3/c1-12-8-10-14(11-9-12)16(21-13(2)19)17(20)18-15-6-4-3-5-7-15/h8-11,15-16H,3-7H2,1-2H3,(H,18,20)/t16-/m1/s1
IUPAC Name
[(1R)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](c1ccc(cc1)C)OC(=O)C)NC1CCCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801138
ChEMBL ID 1510854
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:24:27 (hh:mm:ss)

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