(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate

C12H9F3N2O6 — CID 155717922

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
SMILESO=C(CC(N1C(=O)C=CC1=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H9F3N2O6/c13-12(14,15)6(16-7(18)1-2-8(16)19)5-11(22)23-17-9(20)3-4-10(17)21/h1-2,6H,3-5H2
InChIKeyUSKAFXWGZBNOHK-UHFFFAOYSA-N
MW334.21 g/mol
LogP-0.16
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate

(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 155717922) has the molecular formula C12H9F3N2O6 and a molecular weight of 334.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
PubChem CID155717922
Molecular FormulaC12H9F3N2O6
Molecular Weight334.21 g/mol
Exact Mass334.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
SMILESO=C(CC(N1C(=O)C=CC1=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H9F3N2O6/c13-12(14,15)6(16-7(18)1-2-8(16)19)5-11(22)23-17-9(20)3-4-10(17)21/h1-2,6H,3-5H2
InChIKeyUSKAFXWGZBNOHK-UHFFFAOYSA-N
XLogP-0.16
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate (CID 155717922) is (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate is O=C(CC(N1C(=O)C=CC1=O)C(F)(F)F)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is USKAFXWGZBNOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O6/c13-12(14,15)6(16-7(18)1-2-8(16)19)5-11(22)23-17-9(20)3-4-10(17)21/h1-2,6H,3-5H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 334.21 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 155717922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).