[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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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).