(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate

C13H9F3N2O5 — CID 12023731

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O5/c14-13(15,16)12(22)17-8-3-1-7(2-4-8)11(21)23-18-9(19)5-6-10(18)20/h1-4H,5-6H2,(H,17,22)
InChIKeyJZRYLWPAIUYQOB-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.41
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 12023731) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID12023731
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O5/c14-13(15,16)12(22)17-8-3-1-7(2-4-8)11(21)23-18-9(19)5-6-10(18)20/h1-4H,5-6H2,(H,17,22)
InChIKeyJZRYLWPAIUYQOB-UHFFFAOYSA-N
XLogP1.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 101365276
bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
CID 131717889
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299
(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
CID 59431493
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 12023731) is (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate is O=C(ON1C(=O)CCC1=O)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is JZRYLWPAIUYQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c14-13(15,16)12(22)17-8-3-1-7(2-4-8)11(21)23-18-9(19)5-6-10(18)20/h1-4H,5-6H2,(H,17,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 330.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 12023731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).