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

C12H15F3N2O6 — CID 101202818

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
SMILESO=C(CCCCCNOC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O6/c13-12(14,15)11(21)22-16-7-3-1-2-4-10(20)23-17-8(18)5-6-9(17)19/h16H,1-7H2
InChIKeyKWTRABIKHZMMML-UHFFFAOYSA-N
MW340.25 g/mol
LogP0.76
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate (PubChem CID 101202818) has the molecular formula C12H15F3N2O6 and a molecular weight of 340.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
PubChem CID101202818
Molecular FormulaC12H15F3N2O6
Molecular Weight340.25 g/mol
Exact Mass340.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
SMILESO=C(CCCCCNOC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O6/c13-12(14,15)11(21)22-16-7-3-1-2-4-10(20)23-17-8(18)5-6-9(17)19/h16H,1-7H2
InChIKeyKWTRABIKHZMMML-UHFFFAOYSA-N
XLogP0.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,5-Dioxopyrrolidin-1-YL 6-(2,2,2-trifluoroacetamido)hexanoate
CID 3491715
(2,5-Dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 21043577
(2,5-Dioxopyrrolidin-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 60074347
(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 87634833
(2,5-Dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 122512552
(2,5-Dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane
CID 144774365
(2,5-Dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 157755461
(2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
CID 11476864
(2,5-Dioxopyrrolidin-1-yl) 2,6-bis[(2,2,2-trifluoroacetyl)oxyamino]hexanoate
CID 72976505
(2,5-Dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)oxyamino]butanoate
CID 101202817
(2,5-Dioxopyrrolidin-1-yl) 6-aminohexanoate;hydrobromide
CID 20068489
2,5-Dioxo-1-pyrrolidinyl 6-aminohexanoate
CID 20068490

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate (CID 101202818) is (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate is O=C(CCCCCNOC(=O)C(F)(F)F)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
The InChIKey is KWTRABIKHZMMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O6/c13-12(14,15)11(21)22-16-7-3-1-2-4-10(20)23-17-8(18)5-6-9(17)19/h16H,1-7H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate has a molecular weight of 340.25 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)oxyamino]hexanoate is sourced from PubChem (CID 101202818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).