(4S)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-2-pyrrolidinone | C16H21NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ROL
FormulaC16H21NO3
IUPAC InChI Key
HJORMJIFDVBMOB-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1
IUPAC Name
(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
Common Name(4S)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-2-pyrrolidinone
Canonical SMILES (Daylight)
COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)C1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID379
ChemSpider ID139651
ChEMBL ID 325795
Clinial Phase (ChEMBL) 2
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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Current Processing StateCompleted
Total Processing Time1 day, 6:30:34 (hh:mm:ss)

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