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

C12H15F3N2O5 — CID 122512552

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O5/c1-2-3-4-7(16-11(21)12(13,14)15)10(20)22-17-8(18)5-6-9(17)19/h7H,2-6H2,1H3,(H,16,21)
InChIKeyAIWAEOKPZXIVMN-UHFFFAOYSA-N
MW324.26 g/mol
LogP0.83
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 122512552) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID122512552
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O5/c1-2-3-4-7(16-11(21)12(13,14)15)10(20)22-17-8(18)5-6-9(17)19/h7H,2-6H2,1H3,(H,16,21)
InChIKeyAIWAEOKPZXIVMN-UHFFFAOYSA-N
XLogP0.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 122512552) is (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCC(NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is AIWAEOKPZXIVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c1-2-3-4-7(16-11(21)12(13,14)15)10(20)22-17-8(18)5-6-9(17)19/h7H,2-6H2,1H3,(H,16,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 324.26 g/mol, XLogP of 0.83, 6 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) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 122512552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).