(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H15F3N2O5 — CID 3491715

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h1-7H2,(H,16,21)
InChIKeyHROQVGGEVAAQOE-UHFFFAOYSA-N
MW324.26 g/mol
LogP0.83
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 3491715) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID3491715
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h1-7H2,(H,16,21)
InChIKeyHROQVGGEVAAQOE-UHFFFAOYSA-N
XLogP0.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 3491715) is (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate is O=C(CCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is HROQVGGEVAAQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h1-7H2,(H,16,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 324.26 g/mol, XLogP of 0.83, 7 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) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 3491715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).