tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate

C12H16F3NO4 — CID 135076882

IUPACtert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
SMILESCC(C)(C)OC(=O)C(C/C=C/C=O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c1-11(2,3)20-9(18)8(6-4-5-7-17)16-10(19)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,16,19)/b5-4+
InChIKeyQHRXSTKPOCQGLZ-SNAWJCMRSA-N
MW295.26 g/mol
LogP1.52
Rot. Bonds5

About tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate

tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate (PubChem CID 135076882) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
PubChem CID135076882
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Nametert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
SMILESCC(C)(C)OC(=O)C(C/C=C/C=O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c1-11(2,3)20-9(18)8(6-4-5-7-17)16-10(19)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,16,19)/b5-4+
InChIKeyQHRXSTKPOCQGLZ-SNAWJCMRSA-N
XLogP1.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The IUPAC name of tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate (CID 135076882) is tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate.
What is the SMILES notation for tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The canonical SMILES for tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate is CC(C)(C)OC(=O)C(C/C=C/C=O)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The InChIKey is QHRXSTKPOCQGLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-11(2,3)20-9(18)8(6-4-5-7-17)16-10(19)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,16,19)/b5-4+.
What are the key properties of tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate has a molecular weight of 295.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-oxo-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate is sourced from PubChem (CID 135076882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).