C16H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9T99
FormulaC16H21NO4
IUPAC InChI Key
RAABXFLZCOCXHQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21NO4/c1-21-13-6-4-12(5-7-13)17-14(18)10-16(11-15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)
IUPAC Name
2-[1-[2-[(4-methoxyphenyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC(=O)CC1(CCCC1)CC(=O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575469
ChEMBL ID 1374963
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 Time1:38:47 (hh:mm:ss)

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