1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

C22H30N2O6 — CID 91205793

About 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 91205793) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 91205793
• Molecular Formula: C22H30N2O6
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.21
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
• SMILES: C=CC1=C2CN(C(=O)OC3CC(C(=O)OC)N(C(=O)OC(C)(C)C)C3)CC2=CCC1
• InChI: InChI=1S/C22H30N2O6/c1-6-14-8-7-9-15-11-23(13-17(14)15)20(26)29-16-10-18(19(25)28-5)24(12-16)21(27)30-22(2,3)4/h6,9,16,18H,1,7-8,10-13H2,2-5H3
• InChIKey: FXPNCXPMNKGCGE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (CID 91205793) is 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is C=CC1=C2CN(C(=O)OC3CC(C(=O)OC)N(C(=O)OC(C)(C)C)C3)CC2=CCC1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?

The InChIKey is FXPNCXPMNKGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-6-14-8-7-9-15-11-23(13-17(14)15)20(26)29-16-10-18(19(25)28-5)24(12-16)21(27)30-22(2,3)4/h6,9,16,18H,1,7-8,10-13H2,2-5H3.

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-(4-ethenyl-1,3,5,6-tetrahydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91205793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).