ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate

C14H20F3NO5 — CID 177239337

IUPACethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate
SMILESCCOC(=O)CC(=O)NC(C(C)=C(C)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H20F3NO5/c1-5-22-11(20)7-10(19)18-12(14(15,16)17)8(3)9(4)13(21)23-6-2/h12H,5-7H2,1-4H3,(H,18,19)
InChIKeyYSYXYDHZLCEFRF-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.89
Rot. Bonds7

About ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate

ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate (PubChem CID 177239337) has the molecular formula C14H20F3NO5 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate
PubChem CID177239337
Molecular FormulaC14H20F3NO5
Molecular Weight339.31 g/mol
Exact Mass339.13
IUPAC Nameethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate
SMILESCCOC(=O)CC(=O)NC(C(C)=C(C)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H20F3NO5/c1-5-22-11(20)7-10(19)18-12(14(15,16)17)8(3)9(4)13(21)23-6-2/h12H,5-7H2,1-4H3,(H,18,19)
InChIKeyYSYXYDHZLCEFRF-UHFFFAOYSA-N
XLogP1.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate
CID 177238564
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526
ethyl 4,4-dimethoxy-2,3-dimethylbut-2-enoate
CID 131855889
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl (2R)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557744
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl 3-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoate
CID 87585640
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 2-oxo-2-(2,2,3,3-tetrafluoropropylamino)acetate
CID 106295297

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate?
The IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate (CID 177239337) is ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate?
The canonical SMILES for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate is CCOC(=O)CC(=O)NC(C(C)=C(C)C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate?
The InChIKey is YSYXYDHZLCEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO5/c1-5-22-11(20)7-10(19)18-12(14(15,16)17)8(3)9(4)13(21)23-6-2/h12H,5-7H2,1-4H3,(H,18,19).
What are the key properties of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate?
ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate has a molecular weight of 339.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate is sourced from PubChem (CID 177239337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).