ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

C8H10F3NO3 — CID 101049295

IUPACethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@@](C)(C#N)[C@H](O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-3-15-6(14)7(2,4-12)5(13)8(9,10)11/h5,13H,3H2,1-2H3/t5-,7-/m0/s1
InChIKeySPZAIIYBMSJUEI-FSPLSTOPSA-N
MW225.17 g/mol
LogP1.00
Rot. Bonds3

About ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate (PubChem CID 101049295) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
PubChem CID101049295
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@@](C)(C#N)[C@H](O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-3-15-6(14)7(2,4-12)5(13)8(9,10)11/h5,13H,3H2,1-2H3/t5-,7-/m0/s1
InChIKeySPZAIIYBMSJUEI-FSPLSTOPSA-N
XLogP1.00
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
CID 11623170
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate
CID 153324195
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate (CID 101049295) is ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate is CCOC(=O)[C@@](C)(C#N)[C@H](O)C(F)(F)F.
What is the InChIKey of ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
The InChIKey is SPZAIIYBMSJUEI-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-3-15-6(14)7(2,4-12)5(13)8(9,10)11/h5,13H,3H2,1-2H3/t5-,7-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate?
ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate has a molecular weight of 225.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 101049295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).