diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate

C9H13F3O5 — CID 129383390

IUPACdiethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5-6,13H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyMJLGCAZDDADWAF-ZCFIWIBFSA-N
MW258.19 g/mol
LogP0.65
Rot. Bonds5

About diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate

diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate (PubChem CID 129383390) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
PubChem CID129383390
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Namediethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5-6,13H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyMJLGCAZDDADWAF-ZCFIWIBFSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.65
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 (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethyl 2-[(5R)-5-[(2S,3R)-1-ethoxy-4,4,4-trifluoro-3-hydroxy-1-oxobutan-2-yl]-3,6-dioxopiperazin-2-yl]-4,4,4-trifluoro-3-hydroxybutanoate
CID 23236194
ethyl (3R)-3-amino-2,4,4,4-tetrafluorobutanoate
CID 171247408
ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
CID 123697516
diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
CID 55071264
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150708955
triethyl butane-1,1,2-tricarboxylate
CID 21331229

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate (CID 129383390) is diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](O)C(F)(F)F.
What is the InChIKey of diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate?
The InChIKey is MJLGCAZDDADWAF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5-6,13H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate?
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate has a molecular weight of 258.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate is sourced from PubChem (CID 129383390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).