ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate

C8H11F3O4 — CID 93477356

IUPACethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@](O)([C@H](C)C=O)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-15-6(13)7(14,5(2)4-12)8(9,10)11/h4-5,14H,3H2,1-2H3/t5-,7-/m1/s1
InChIKeyGIPLLVWXUVJPGK-IYSWYEEDSA-N
MW228.17 g/mol
LogP0.68
Rot. Bonds4

About ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate

ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 93477356) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID93477356
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Nameethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@](O)([C@H](C)C=O)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-15-6(13)7(14,5(2)4-12)8(9,10)11/h4-5,14H,3H2,1-2H3/t5-,7-/m1/s1
InChIKeyGIPLLVWXUVJPGK-IYSWYEEDSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
CID 101158832
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl 4,4,5,5-tetrafluoropent-2-enoate
CID 123355611
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl 2-acetyl-2-but-3-en-2-yl-3-methylpent-4-enoate
CID 21490480

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate (CID 93477356) is ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)[C@](O)([C@H](C)C=O)C(F)(F)F.
What is the InChIKey of ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is GIPLLVWXUVJPGK-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-3-15-6(13)7(14,5(2)4-12)8(9,10)11/h4-5,14H,3H2,1-2H3/t5-,7-/m1/s1.
What are the key properties of ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate?
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 228.17 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 93477356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).