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

C21H26FNO5 — CID 139260128

IUPACethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
SMILESCCCCCCN1C(=O)C[C@H]([C@@](F)(C(=O)OCC)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H26FNO5/c1-3-5-6-10-13-23-17(24)14-16(19(23)26)21(22,20(27)28-4-2)18(25)15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-,21-/m0/s1
InChIKeyNZYGGNORQHMIRU-KKSFZXQISA-N
MW391.44 g/mol
LogP3.10
Rot. Bonds10

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

ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate (PubChem CID 139260128) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
PubChem CID139260128
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Nameethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
SMILESCCCCCCN1C(=O)C[C@H]([C@@](F)(C(=O)OCC)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H26FNO5/c1-3-5-6-10-13-23-17(24)14-16(19(23)26)21(22,20(27)28-4-2)18(25)15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-,21-/m0/s1
InChIKeyNZYGGNORQHMIRU-KKSFZXQISA-N
XLogP3.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-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-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260127
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-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate (CID 139260128) is ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate is CCCCCCN1C(=O)C[C@H]([C@@](F)(C(=O)OCC)C(=O)c2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
The InChIKey is NZYGGNORQHMIRU-KKSFZXQISA-N. The full InChI is InChI=1S/C21H26FNO5/c1-3-5-6-10-13-23-17(24)14-16(19(23)26)21(22,20(27)28-4-2)18(25)15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate has a molecular weight of 391.44 g/mol, XLogP of 3.10, 10 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-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).