(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate

C10H15F3N2O5 — CID 87662153

IUPAC(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
SMILESNCCOCCNC(=O)CCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)9(18)20-8(17)2-1-7(16)15-4-6-19-5-3-14/h1-6,14H2,(H,15,16)
InChIKeyDMBLCXWHRYEDCE-UHFFFAOYSA-N
MW300.23 g/mol
LogP-0.51
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate

(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate (PubChem CID 87662153) has the molecular formula C10H15F3N2O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
PubChem CID87662153
Molecular FormulaC10H15F3N2O5
Molecular Weight300.23 g/mol
Exact Mass300.09
IUPAC Name(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
SMILESNCCOCCNC(=O)CCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)9(18)20-8(17)2-1-7(16)15-4-6-19-5-3-14/h1-6,14H2,(H,15,16)
InChIKeyDMBLCXWHRYEDCE-UHFFFAOYSA-N
XLogP-0.51
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, 2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]ethyl ester
CID 91736150
2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
Asparagine, N-trifluoroacetyl, 1-methylethyl ester
CID 6431461
O-TFE-N-TFA-aspartylglycine ethyl ester
CID 587577
4-Oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
CID 58732259
4-[2-(2-Aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87662152
(2,2,2-Trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate
CID 87663734
1-[(2,2,2-Trifluoroacetyl)amino]heptan-2-yl 4-(methylamino)-4-oxobutanoate
CID 124164436
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
CID 140545794
Morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate
CID 142578771
Ethyl 2-amino-4-(ethylamino)-4-oxobutanoate;2,2,2-trifluoroacetate
CID 159163373
[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
CID 170203181

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate (CID 87662153) is (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate is NCCOCCNC(=O)CCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate?
The InChIKey is DMBLCXWHRYEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5/c11-10(12,13)9(18)20-8(17)2-1-7(16)15-4-6-19-5-3-14/h1-6,14H2,(H,15,16).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate?
(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate has a molecular weight of 300.23 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 87662153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).