ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate

C22H19FN2O4 — CID 139260180

IUPACethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H19FN2O4/c1-3-29-21(28)22(13-24,15-6-4-14(2)5-7-15)18-12-19(26)25(20(18)27)17-10-8-16(23)9-11-17/h4-11,18H,3,12H2,1-2H3/t18-,22-/m1/s1
InChIKeyXLHAKCXTRURBBL-XMSQKQJNSA-N
MW394.40 g/mol
LogP3.04
Rot. Bonds5

About ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate

ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate (PubChem CID 139260180) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
PubChem CID139260180
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Nameethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H19FN2O4/c1-3-29-21(28)22(13-24,15-6-4-14(2)5-7-15)18-12-19(26)25(20(18)27)17-10-8-16(23)9-11-17/h4-11,18H,3,12H2,1-2H3/t18-,22-/m1/s1
InChIKeyXLHAKCXTRURBBL-XMSQKQJNSA-N
XLogP3.04
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate (CID 139260180) is ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate is CCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
The InChIKey is XLHAKCXTRURBBL-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-3-29-21(28)22(13-24,15-6-4-14(2)5-7-15)18-12-19(26)25(20(18)27)17-10-8-16(23)9-11-17/h4-11,18H,3,12H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate has a molecular weight of 394.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate is sourced from PubChem (CID 139260180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).