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

C14H21F3N2O5 — CID 144774365

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane
SMILESCC.O=C(CCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O5.C2H6/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19;1-2/h1-7H2,(H,16,21);1-2H3
InChIKeyXETANHFAXHHOAU-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.86
Rot. Bonds7

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

(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane (PubChem CID 144774365) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane
PubChem CID144774365
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane
SMILESCC.O=C(CCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O
InChIInChI=1S/C12H15F3N2O5.C2H6/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19;1-2/h1-7H2,(H,16,21);1-2H3
InChIKeyXETANHFAXHHOAU-UHFFFAOYSA-N
XLogP1.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.86
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;ethane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane (CID 144774365) is (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane is CC.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;ethane?
The InChIKey is XETANHFAXHHOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5.C2H6/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19;1-2/h1-7H2,(H,16,21);1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane?
(2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate;ethane has a molecular weight of 354.33 g/mol, XLogP of 1.86, 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;ethane is sourced from PubChem (CID 144774365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).