C16H20N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H431
FormulaC16H20N2O5
IUPAC InChI Key
ZTIBEBMKCFJZJP-QLJPJBMISA-N
IUPAC InChI
InChI=1S/C16H20N2O5/c1-10-5-3-4-8-16(10)14(20)18(15(21)17-16)9-11-6-7-12(23-11)13(19)22-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,21)/t10-,16-/m1/s1
IUPAC Name
methyl 5-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]furan-2-carboxylate
Common Name
Canonical SMILES (Daylight)
COC(=O)c1ccc(o1)CN1C(=O)N[C@]2(C1=O)CCCC[C@H]2C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727292
ChEMBL ID 1495479
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 Time20:59:20 (hh:mm:ss)

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