ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate

C16H15ClFNO5 — CID 139260142

IUPACethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C16H15ClFNO5/c1-3-24-15(23)16(18,11-8-12(20)19(2)14(11)22)13(21)9-4-6-10(17)7-5-9/h4-7,11H,3,8H2,1-2H3/t11-,16-/m0/s1
InChIKeyOOMMHECLIYQDPG-ZBEGNZNMSA-N
MW355.75 g/mol
LogP1.80
Rot. Bonds5

About ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate

ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate (PubChem CID 139260142) has the molecular formula C16H15ClFNO5 and a molecular weight of 355.75 g/mol. Its IUPAC name is ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
PubChem CID139260142
Molecular FormulaC16H15ClFNO5
Molecular Weight355.75 g/mol
Exact Mass355.06
IUPAC Nameethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C16H15ClFNO5/c1-3-24-15(23)16(18,11-8-12(20)19(2)14(11)22)13(21)9-4-6-10(17)7-5-9/h4-7,11H,3,8H2,1-2H3/t11-,16-/m0/s1
InChIKeyOOMMHECLIYQDPG-ZBEGNZNMSA-N
XLogP1.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 51.80
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'}

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Related Compounds

ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
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 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
CID 139260088
diethyl 2-fluoro-2-(4-oxoazetidin-2-yl)propanedioate
CID 91547006
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
(3R)-3-(4-chlorophenyl)-1-methylpyrrolidine-2,5-dione
CID 53466592
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate (CID 139260142) is ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@H]1CC(=O)N(C)C1=O.
What is the InChIKey of ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The InChIKey is OOMMHECLIYQDPG-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H15ClFNO5/c1-3-24-15(23)16(18,11-8-12(20)19(2)14(11)22)13(21)9-4-6-10(17)7-5-9/h4-7,11H,3,8H2,1-2H3/t11-,16-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate has a molecular weight of 355.75 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-chlorophenyl)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate is sourced from PubChem (CID 139260142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).