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

C16H16FNO5 — CID 139260124

IUPACethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C16H16FNO5/c1-3-23-15(22)16(17,11-9-12(19)18(2)14(11)21)13(20)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3/t11-,16-/m0/s1
InChIKeyGWAXUTCBLIYMAU-ZBEGNZNMSA-N
MW321.30 g/mol
LogP1.15
Rot. Bonds5

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

ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate (PubChem CID 139260124) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
PubChem CID139260124
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Nameethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C16H16FNO5/c1-3-23-15(22)16(17,11-9-12(19)18(2)14(11)21)13(20)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3/t11-,16-/m0/s1
InChIKeyGWAXUTCBLIYMAU-ZBEGNZNMSA-N
XLogP1.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.15
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-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
CID 139260142
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
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
1-methyl-3-phenacylpyrrolidine-2,5-dione
CID 71420234
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
CID 139260156
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
diethyl 2-fluoro-2-(4-oxoazetidin-2-yl)propanedioate
CID 91547006

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate (CID 139260124) is ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C)C1=O.
What is the InChIKey of ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
The InChIKey is GWAXUTCBLIYMAU-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H16FNO5/c1-3-23-15(22)16(17,11-9-12(19)18(2)14(11)21)13(20)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3/t11-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate has a molecular weight of 321.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139260124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).