diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate

C17H19F3O5 — CID 168863829

IUPACdiethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O5/c1-3-24-15(22)14(16(23)25-4-2)12(17(18,19)20)10-13(21)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3/t12-/m0/s1
InChIKeyYGULKKHOCVXNOM-LBPRGKRZSA-N
MW360.33 g/mol
LogP3.18
Rot. Bonds8

About diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate

diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate (PubChem CID 168863829) has the molecular formula C17H19F3O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
PubChem CID168863829
Molecular FormulaC17H19F3O5
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Namediethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O5/c1-3-24-15(22)14(16(23)25-4-2)12(17(18,19)20)10-13(21)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3/t12-/m0/s1
InChIKeyYGULKKHOCVXNOM-LBPRGKRZSA-N
XLogP3.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid
CID 175430356
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate
CID 132566025
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
CID 158712689

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate (CID 168863829) is diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate?
The InChIKey is YGULKKHOCVXNOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F3O5/c1-3-24-15(22)14(16(23)25-4-2)12(17(18,19)20)10-13(21)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3/t12-/m0/s1.
What are the key properties of diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate?
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate has a molecular weight of 360.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate is sourced from PubChem (CID 168863829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).