Allyl(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-piperidinecarboxylate | C16H20FNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FX71
FormulaC16H20FNO3
IUPAC InChI Key
ZCSPOTAUGLGORQ-ZFWWWQNUSA-N
IUPAC InChI
InChI=1S/C16H20FNO3/c1-2-9-21-16(20)18-8-7-15(13(10-18)11-19)12-3-5-14(17)6-4-12/h2-6,13,15,19H,1,7-11H2/t13-,15-/m0/s1
IUPAC Name
prop-2-enyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
Common NameAllyl(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-piperidinecarboxylate
Canonical SMILES (Daylight)
C=CCOC(=O)N1CC[C@H]([C@@H](C1)CO)c1ccc(cc1)F
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID24799
ChemSpider ID9143569
Visibility Public
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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 Time12:29:22 (hh:mm:ss)

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