1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C12H17F3N2O6 — CID 22497884

IUPAC1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H12F3NO3.C4H5NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11;6-3-1-2-4(7)5(3)8/h5H,2-4H2,1H3,(H,12,15)(H,13,14);8H,1-2H2
InChIKeyARQHUDWGBGMUPH-UHFFFAOYSA-N
MW342.27 g/mol
LogP0.83
Rot. Bonds5

About 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 22497884) has the molecular formula C12H17F3N2O6 and a molecular weight of 342.27 g/mol. Its IUPAC name is 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID22497884
Molecular FormulaC12H17F3N2O6
Molecular Weight342.27 g/mol
Exact Mass342.10
IUPAC Name1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H12F3NO3.C4H5NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11;6-3-1-2-4(7)5(3)8/h5H,2-4H2,1H3,(H,12,15)(H,13,14);8H,1-2H2
InChIKeyARQHUDWGBGMUPH-UHFFFAOYSA-N
XLogP0.83
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 22497884) is 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CCCCC(NC(=O)C(F)(F)F)C(=O)O.O=C1CCC(=O)N1O.
What is the InChIKey of 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is ARQHUDWGBGMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3.C4H5NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11;6-3-1-2-4(7)5(3)8/h5H,2-4H2,1H3,(H,12,15)(H,13,14);8H,1-2H2.
What are the key properties of 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 342.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 22497884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).