methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

C8H10F3NO3 — CID 10933142

IUPACmethyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESC=CC(C)(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO3/c1-4-7(2,6(14)15-3)12-5(13)8(9,10)11/h4H,1H2,2-3H3,(H,12,13)
InChIKeyULOPSJVUTUEZIY-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (PubChem CID 10933142) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
PubChem CID10933142
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Namemethyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESC=CC(C)(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO3/c1-4-7(2,6(14)15-3)12-5(13)8(9,10)11/h4H,1H2,2-3H3,(H,12,13)
InChIKeyULOPSJVUTUEZIY-UHFFFAOYSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(tert-butoxycarbonyl)amino]-2-(trifluoromethyl)but-3-enoate
CID 10858992
Methyl 2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 11086275
methyl (E)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 11807411
methyl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 101989739
methyl (2S)-2-propan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 101989742
methyl (E,2S)-4-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 101989743
methyl (2R)-3-chloro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 101989747
methyl (E,2S)-4-bromo-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 101989751
methyl (2R)-3-bromo-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 101989753
2-Acetylamino-2-methylbut-3-enoic acid, ethyl ester
CID 550995
Methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate
CID 102158077
Methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate
CID 102158078

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The IUPAC name of methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (CID 10933142) is methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.
What is the SMILES notation for methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The canonical SMILES for methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is C=CC(C)(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The InChIKey is ULOPSJVUTUEZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-4-7(2,6(14)15-3)12-5(13)8(9,10)11/h4H,1H2,2-3H3,(H,12,13).
What are the key properties of methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is sourced from PubChem (CID 10933142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).