Di-tert-butyldicarbonate | C10H18O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesolvent
Residue Name (RNME)KDUB
FormulaC10H18O5
IUPAC InChI Key
DYHSDKLCOJIUFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
IUPAC Name
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
Common NameDi-tert-butyldicarbonate
Canonical SMILES (Daylight)
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID302553
ChemSpider ID81704
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time19:22:12 (hh:mm:ss)

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