[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C20H23FN2O5S — CID 55943711

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C20H23FN2O5S/c1-13-10-17(14(2)23(13)16-7-4-6-15(21)11-16)19(24)12-28-20(25)18-8-5-9-22(18)29(3,26)27/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3/t18-/m0/s1
InChIKeyMGRDWYWRKREANL-SFHVURJKSA-N
MW422.48 g/mol
LogP2.38
Rot. Bonds6

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55943711) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55943711
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C20H23FN2O5S/c1-13-10-17(14(2)23(13)16-7-4-6-15(21)11-16)19(24)12-28-20(25)18-8-5-9-22(18)29(3,26)27/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3/t18-/m0/s1
InChIKeyMGRDWYWRKREANL-SFHVURJKSA-N
XLogP2.38
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2110663
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55376412
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944215
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609709
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620658
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 51429787
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695935
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 55943711) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is Cc1cc(C(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is MGRDWYWRKREANL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13-10-17(14(2)23(13)16-7-4-6-15(21)11-16)19(24)12-28-20(25)18-8-5-9-22(18)29(3,26)27/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55943711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).