ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate

C10H15F3N2O4 — CID 108570558

IUPACethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-2-19-8(17)4-3-7(16)14-5-6-15-9(18)10(11,12)13/h2-6H2,1H3,(H,14,16)(H,15,18)
InChIKeySVSNEQXUGGEURD-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.12
Rot. Bonds7

About ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate

ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate (PubChem CID 108570558) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate
PubChem CID108570558
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Nameethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-2-19-8(17)4-3-7(16)14-5-6-15-9(18)10(11,12)13/h2-6H2,1H3,(H,14,16)(H,15,18)
InChIKeySVSNEQXUGGEURD-UHFFFAOYSA-N
XLogP0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate (CID 108570558) is ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate is CCOC(=O)CCC(=O)NCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate?
The InChIKey is SVSNEQXUGGEURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-2-19-8(17)4-3-7(16)14-5-6-15-9(18)10(11,12)13/h2-6H2,1H3,(H,14,16)(H,15,18).
What are the key properties of ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate?
ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate has a molecular weight of 284.23 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate is sourced from PubChem (CID 108570558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).