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

C19H21FN2O5S — CID 38524854

IUPAC[(2S)-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-/m0/s1
InChIKeyYTEJBXXCJCBOIH-ZDUSSCGKSA-N
MW408.45 g/mol
LogP2.38
Rot. Bonds6

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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 38524854) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID38524854
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2S)-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-/m0/s1
InChIKeyYTEJBXXCJCBOIH-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 38524854) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [(2S)-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 [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is YTEJBXXCJCBOIH-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[(2S)-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 [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 38524854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).