1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate

C₂₀H₂₄N₂O₆ — CID 171733426

About 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate (PubChem CID 171733426) has the molecular formula C₂₀H₂₄N₂O₆ and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate
• PubChem CID: 171733426
• Molecular Formula: C₂₀H₂₄N₂O₆
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.16
• IUPAC Name: 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate
• SMILES: COC(=O)C1CC(C(=O)OC)(c2ccccc2C#N)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24N2O6/c1-19(2,3)28-18(25)22-12-20(17(24)27-5,10-15(22)16(23)26-4)14-9-7-6-8-13(14)11-21/h6-9,15H,10,12H2,1-5H3
• InChIKey: KLRKRSILPVTHNF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 105.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate (CID 171733426) is 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate is COC(=O)C1CC(C(=O)OC)(c2ccccc2C#N)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?

The InChIKey is KLRKRSILPVTHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-19(2,3)28-18(25)22-12-20(17(24)27-5,10-15(22)16(23)26-4)14-9-7-6-8-13(14)11-21/h6-9,15H,10,12H2,1-5H3.

What are the key properties of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?

1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 171733426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171733426 — identifiers, structure, computed properties (public domain)

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