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

C22H20FNO5 — CID 139260125

IUPACethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H20FNO5/c1-2-29-21(28)22(23,19(26)16-11-7-4-8-12-16)17-13-18(25)24(20(17)27)14-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3/t17-,22-/m0/s1
InChIKeyFCIDUWBPLRRIPE-JTSKRJEESA-N
MW397.40 g/mol
LogP2.72
Rot. Bonds7

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

ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (PubChem CID 139260125) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
PubChem CID139260125
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Nameethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H20FNO5/c1-2-29-21(28)22(23,19(26)16-11-7-4-8-12-16)17-13-18(25)24(20(17)27)14-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3/t17-,22-/m0/s1
InChIKeyFCIDUWBPLRRIPE-JTSKRJEESA-N
XLogP2.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.72
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-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate with MolForge

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Related Compounds

methyl (3R,3aS,4S)-2-benzoyl-3-benzyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247143
methyl (3R,3aR)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247230
methyl (3R,3aS,4S)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247158
2-(4-Fluorophenyl)-2-oxoethyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3512462
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
Diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate
CID 135031558
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (CID 139260125) is ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The InChIKey is FCIDUWBPLRRIPE-JTSKRJEESA-N. The full InChI is InChI=1S/C22H20FNO5/c1-2-29-21(28)22(23,19(26)16-11-7-4-8-12-16)17-13-18(25)24(20(17)27)14-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3/t17-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate has a molecular weight of 397.40 g/mol, XLogP of 2.72, 7 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-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139260125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).