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

C17H18FNO5 — CID 139260126

IUPACethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(CC)C1=O
InChIInChI=1S/C17H18FNO5/c1-3-19-13(20)10-12(15(19)22)17(18,16(23)24-4-2)14(21)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-,17-/m0/s1
InChIKeyXHBCVNCHEHTEDO-SJCJKPOMSA-N
MW335.33 g/mol
LogP1.54
Rot. Bonds6

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

ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (PubChem CID 139260126) has the molecular formula C17H18FNO5 and a molecular weight of 335.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
PubChem CID139260126
Molecular FormulaC17H18FNO5
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Nameethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(CC)C1=O
InChIInChI=1S/C17H18FNO5/c1-3-19-13(20)10-12(15(19)22)17(18,16(23)24-4-2)14(21)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-,17-/m0/s1
InChIKeyXHBCVNCHEHTEDO-SJCJKPOMSA-N
XLogP1.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.54
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-ethyl-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-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
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-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (CID 139260126) is ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(CC)C1=O.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The InChIKey is XHBCVNCHEHTEDO-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H18FNO5/c1-3-19-13(20)10-12(15(19)22)17(18,16(23)24-4-2)14(21)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate has a molecular weight of 335.33 g/mol, XLogP of 1.54, 6 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-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139260126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).