ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C20H21F4NO5 — CID 139260139

IUPACethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C20H21F4NO5/c1-5-30-17(29)19(21,13-10-14(26)25(16(13)28)18(2,3)4)15(27)11-6-8-12(9-7-11)20(22,23)24/h6-9,13H,5,10H2,1-4H3/t13-,19-/m0/s1
InChIKeyWWNKNHKOZSIIMQ-DJJJIMSYSA-N
MW431.38 g/mol
LogP3.33
Rot. Bonds5

About ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 139260139) has the molecular formula C20H21F4NO5 and a molecular weight of 431.38 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID139260139
Molecular FormulaC20H21F4NO5
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Nameethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C20H21F4NO5/c1-5-30-17(29)19(21,13-10-14(26)25(16(13)28)18(2,3)4)15(27)11-6-8-12(9-7-11)20(22,23)24/h6-9,13H,5,10H2,1-4H3/t13-,19-/m0/s1
InChIKeyWWNKNHKOZSIIMQ-DJJJIMSYSA-N
XLogP3.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 101465101
Ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 122393542
methyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 134833456
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260126
ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260127
ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260128
ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260129
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260136
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260137
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260138

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 139260139) is ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)[C@@](F)(C(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is WWNKNHKOZSIIMQ-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H21F4NO5/c1-5-30-17(29)19(21,13-10-14(26)25(16(13)28)18(2,3)4)15(27)11-6-8-12(9-7-11)20(22,23)24/h6-9,13H,5,10H2,1-4H3/t13-,19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 431.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 139260139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).