ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate

C14H22F3NO5 — CID 177238564

IUPACethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(=O)NC(C(F)(F)F)C(C)(C)CC(=O)OCC
InChIInChI=1S/C14H22F3NO5/c1-5-22-10(20)7-9(19)18-12(14(15,16)17)13(3,4)8-11(21)23-6-2/h12H,5-8H2,1-4H3,(H,18,19)
InChIKeyIUKSLWPQRNNGHE-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.97
Rot. Bonds8

About ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate

ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate (PubChem CID 177238564) has the molecular formula C14H22F3NO5 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate
PubChem CID177238564
Molecular FormulaC14H22F3NO5
Molecular Weight341.33 g/mol
Exact Mass341.15
IUPAC Nameethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(=O)NC(C(F)(F)F)C(C)(C)CC(=O)OCC
InChIInChI=1S/C14H22F3NO5/c1-5-22-10(20)7-9(19)18-12(14(15,16)17)13(3,4)8-11(21)23-6-2/h12H,5-8H2,1-4H3,(H,18,19)
InChIKeyIUKSLWPQRNNGHE-UHFFFAOYSA-N
XLogP1.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-2,3-dimethylpent-2-enoate
CID 177239337
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
CID 115138675
diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
CID 18450361
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
diethyl 4-chloro-2,2,4-trimethylhexanedioate
CID 131861412
3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid
CID 88504083
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
CID 159254679
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
CID 13020518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate?
The IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate (CID 177238564) is ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate?
The canonical SMILES for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate is CCOC(=O)CC(=O)NC(C(F)(F)F)C(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate?
The InChIKey is IUKSLWPQRNNGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO5/c1-5-22-10(20)7-9(19)18-12(14(15,16)17)13(3,4)8-11(21)23-6-2/h12H,5-8H2,1-4H3,(H,18,19).
What are the key properties of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate?
ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate has a molecular weight of 341.33 g/mol, XLogP of 1.97, 8 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-3,3-dimethylpentanoate is sourced from PubChem (CID 177238564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).