[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C19H21FN2O5S — CID 38524851

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-13(18(23)14-5-7-15(20)8-6-14)27-19(24)17-11-16(12-21(17)2)28(25,26)22-9-3-4-10-22/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeyYTEJBXXCJCBOIH-CYBMUJFWSA-N
MW408.45 g/mol
LogP2.38
Rot. Bonds6

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 38524851) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID38524851
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-13(18(23)14-5-7-15(20)8-6-14)27-19(24)17-11-16(12-21(17)2)28(25,26)22-9-3-4-10-22/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeyYTEJBXXCJCBOIH-CYBMUJFWSA-N
XLogP2.38
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314554
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4353425
methyl 1-methyl-4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 6623860
methyl 1-methyl-4-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 16025639
Ethyl 1-methyl-4-[(4-methylcyclohexyl)sulfamoyl]pyrrole-2-carboxylate
CID 22515783
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4011555
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2409996
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-methylpyrrole-2-carboxylate
CID 4847522
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2547983
Methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 6625524
methyl 4-[(2,6-dimethylphenyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515640

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 38524851) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is YTEJBXXCJCBOIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-13(18(23)14-5-7-15(20)8-6-14)27-19(24)17-11-16(12-21(17)2)28(25,26)22-9-3-4-10-22/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 408.45 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 [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 38524851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).