(2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate

C16H17FN2O6S — CID 87457530

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)ON3C(=O)CCC3=O)C2)c(F)c1
InChIInChI=1S/C16H17FN2O6S/c1-26(23,24)11-2-3-13(12(17)8-11)18-7-6-10(9-18)16(22)25-19-14(20)4-5-15(19)21/h2-3,8,10H,4-7,9H2,1H3
InChIKeyRJMRHJRVGLNAMP-UHFFFAOYSA-N
MW384.39 g/mol
LogP0.66
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87457530) has the molecular formula C16H17FN2O6S and a molecular weight of 384.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate
PubChem CID87457530
Molecular FormulaC16H17FN2O6S
Molecular Weight384.39 g/mol
Exact Mass384.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)ON3C(=O)CCC3=O)C2)c(F)c1
InChIInChI=1S/C16H17FN2O6S/c1-26(23,24)11-2-3-13(12(17)8-11)18-7-6-10(9-18)16(22)25-19-14(20)4-5-15(19)21/h2-3,8,10H,4-7,9H2,1H3
InChIKeyRJMRHJRVGLNAMP-UHFFFAOYSA-N
XLogP0.66
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87457530) is (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate is CS(=O)(=O)c1ccc(N2CCC(C(=O)ON3C(=O)CCC3=O)C2)c(F)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is RJMRHJRVGLNAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O6S/c1-26(23,24)11-2-3-13(12(17)8-11)18-7-6-10(9-18)16(22)25-19-14(20)4-5-15(19)21/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).