ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate

C19H22FNO5 — CID 139260127

IUPACethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C19H22FNO5/c1-5-26-17(25)19(20,15(23)12-9-7-6-8-10-12)13-11-14(22)21(16(13)24)18(2,3)4/h6-10,13H,5,11H2,1-4H3/t13-,19-/m0/s1
InChIKeyWJPYUZXZJIVEFZ-DJJJIMSYSA-N
MW363.39 g/mol
LogP2.31
Rot. Bonds5

About ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate

ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (PubChem CID 139260127) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
PubChem CID139260127
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Nameethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C19H22FNO5/c1-5-26-17(25)19(20,15(23)12-9-7-6-8-10-12)13-11-14(22)21(16(13)24)18(2,3)4/h6-10,13H,5,11H2,1-4H3/t13-,19-/m0/s1
InChIKeyWJPYUZXZJIVEFZ-DJJJIMSYSA-N
XLogP2.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.31
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'}

Analyze ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate with MolForge

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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-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
ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260139

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-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (CID 139260127) is ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[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-phenylpropanoate?
The InChIKey is WJPYUZXZJIVEFZ-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H22FNO5/c1-5-26-17(25)19(20,15(23)12-9-7-6-8-10-12)13-11-14(22)21(16(13)24)18(2,3)4/h6-10,13H,5,11H2,1-4H3/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-phenylpropanoate?
ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate has a molecular weight of 363.39 g/mol, XLogP of 2.31, 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-phenylpropanoate is sourced from PubChem (CID 139260127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).