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

C22H19ClFNO5 — CID 139260143

IUPACethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H19ClFNO5/c1-2-30-21(29)22(24,19(27)15-8-10-16(23)11-9-15)17-12-18(26)25(20(17)28)13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-,22-/m0/s1
InChIKeyGXMFDBYOZDMMOU-JTSKRJEESA-N
MW431.85 g/mol
LogP3.37
Rot. Bonds7

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

ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate (PubChem CID 139260143) has the molecular formula C22H19ClFNO5 and a molecular weight of 431.85 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate
PubChem CID139260143
Molecular FormulaC22H19ClFNO5
Molecular Weight431.85 g/mol
Exact Mass431.09
IUPAC Nameethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H19ClFNO5/c1-2-30-21(29)22(24,19(27)15-8-10-16(23)11-9-15)17-12-18(26)25(20(17)28)13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-,22-/m0/s1
InChIKeyGXMFDBYOZDMMOU-JTSKRJEESA-N
XLogP3.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.37
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]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate (CID 139260143) is ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate?
The InChIKey is GXMFDBYOZDMMOU-JTSKRJEESA-N. The full InChI is InChI=1S/C22H19ClFNO5/c1-2-30-21(29)22(24,19(27)15-8-10-16(23)11-9-15)17-12-18(26)25(20(17)28)13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate?
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate has a molecular weight of 431.85 g/mol, XLogP of 3.37, 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]-3-(4-chlorophenyl)-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 139260143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).