(4S,5R)-4,5-Dipropyl-4,5-dihydro-1,3-oxazol-2-amine | C9H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MQYK
FormulaC9H18N2O
IUPAC InChI Key
LRHNWJTUXJXJRP-JGVFFNPUSA-N
IUPAC InChI
InChI=1S/C9H18N2O/c1-3-5-7-8(6-4-2)12-9(10)11-7/h7-8H,3-6H2,1-2H3,(H2,10,11)/t7-,8+/m0/s1
IUPAC Name
Common Name(4S,5R)-4,5-Dipropyl-4,5-dihydro-1,3-oxazol-2-amine
Canonical SMILES (Daylight)
CCC[C@@H]1N=C(O[C@@H]1CCC)N
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID158225
ChemSpider ID23192819
ChEMBL ID 322085
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 23:08:15 (hh:mm:ss)

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