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

C22H19N3O6 — CID 139260181

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

ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate (PubChem CID 139260181) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate
• PubChem CID: 139260181
• Molecular Formula: C22H19N3O6
• Molecular Weight: 421.41 g/mol
• Exact Mass: 421.13
• IUPAC Name: ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate
• SMILES: CCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C22H19N3O6/c1-3-31-21(28)22(13-23,15-6-4-14(2)5-7-15)18-12-19(26)24(20(18)27)16-8-10-17(11-9-16)25(29)30/h4-11,18H,3,12H2,1-2H3/t18-,22-/m1/s1
• InChIKey: JWRJEEXPQBEGJG-XMSQKQJNSA-N
• XLogP: 2.81
• TPSA: 130.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate?

The IUPAC name of ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate (CID 139260181) is ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate.

What is the SMILES notation for ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate?

The canonical SMILES for ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate is CCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.

What is the InChIKey of ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate?

The InChIKey is JWRJEEXPQBEGJG-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-3-31-21(28)22(13-23,15-6-4-14(2)5-7-15)18-12-19(26)24(20(18)27)16-8-10-17(11-9-16)25(29)30/h4-11,18H,3,12H2,1-2H3/t18-,22-/m1/s1.

What are the key properties of ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate?

ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate has a molecular weight of 421.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 139260181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).