[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate

C15H16F3NO5S — CID 22986479

IUPAC[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate
SMILESCCC(c1ccccc1)C1C(=O)N(OS(=O)(=O)C(F)(F)F)C(=O)C1C
InChIInChI=1S/C15H16F3NO5S/c1-3-11(10-7-5-4-6-8-10)12-9(2)13(20)19(14(12)21)24-25(22,23)15(16,17)18/h4-9,11-12H,3H2,1-2H3
InChIKeyWAGKZWAUXHADAV-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.58
Rot. Bonds5

About [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate

[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate (PubChem CID 22986479) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate
PubChem CID22986479
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate
SMILESCCC(c1ccccc1)C1C(=O)N(OS(=O)(=O)C(F)(F)F)C(=O)C1C
InChIInChI=1S/C15H16F3NO5S/c1-3-11(10-7-5-4-6-8-10)12-9(2)13(20)19(14(12)21)24-25(22,23)15(16,17)18/h4-9,11-12H,3H2,1-2H3
InChIKeyWAGKZWAUXHADAV-UHFFFAOYSA-N
XLogP2.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate
CID 176598663
(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
CID 21136372
(2-butylsulfanylphenyl) trifluoromethanesulfonate
CID 162535472
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene
CID 155261822
1-butyl-3-(1,3-diphenylbutyl)-4-methylpyrrolidine-2,5-dione
CID 118410529
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
1-(trifluoromethoxy)propylbenzene
CID 174717015
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate (CID 22986479) is [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate is CCC(c1ccccc1)C1C(=O)N(OS(=O)(=O)C(F)(F)F)C(=O)C1C.
What is the InChIKey of [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate?
The InChIKey is WAGKZWAUXHADAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-3-11(10-7-5-4-6-8-10)12-9(2)13(20)19(14(12)21)24-25(22,23)15(16,17)18/h4-9,11-12H,3H2,1-2H3.
What are the key properties of [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate?
[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate has a molecular weight of 379.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22986479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).