Methyl2-[(cyclopentylcarbonyl)amino]benzoate | C14H17NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FHH0
FormulaC14H17NO3
IUPAC InChI Key
JGXRIRPMSWHGKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)
IUPAC Name
methyl 2-(cyclopentanecarbonylamino)benzoate
Common NameMethyl2-[(cyclopentylcarbonyl)amino]benzoate
Canonical SMILES (Daylight)
COC(=O)c1c(NC(=O)C2CCCC2)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323319
ChemSpider ID783712
ChEMBL ID 1406770
Visibility Public
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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:10:15 (hh:mm:ss)

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