Benzyl[2-(dimethylamino)-2-oxoethyl]carbamate | C12H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PI5S
FormulaC12H16N2O3
IUPAC InChI Key
ZBXKXNUETNSWGE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16N2O3/c1-14(2)11(15)8-13-12(16)17-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,16)
IUPAC Name
phenylmethyl N-(2-dimethylamino-2-oxoethyl)carbamate
Common NameBenzyl[2-(dimethylamino)-2-oxoethyl]carbamate
Canonical SMILES (Daylight)
CN(C(=O)CNC(=O)OCc1ccccc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231066
ChemSpider ID14092177
ChEMBL ID 77648
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:32:13 (hh:mm:ss)

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