bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate

C54H80N4O9 — CID 138724852

About bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate (PubChem CID 138724852) has the molecular formula C54H80N4O9 and a molecular weight of 929.25 g/mol. Its IUPAC name is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate
• PubChem CID: 138724852
• Molecular Formula: C54H80N4O9
• Molecular Weight: 929.25 g/mol
• Exact Mass: 928.59
• IUPAC Name: bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate
• SMILES: CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C1(C)C
• InChI: InChI=1S/C54H80N4O9/c1-47(2)24-34(51(9,10)55-47)28-64-43(60)38-20-18-32(22-40(38)45(62)65-29-35-25-48(3,4)56-52(35,11)12)42(59)33-19-21-39(44(61)67-31-37-27-50(7,8)58(17)54(37,15)16)41(23-33)46(63)66-30-36-26-49(5,6)57-53(36,13)14/h18-23,34-37,55-57H,24-31H2,1-17H3
• InChIKey: DOPSHVIZKQRBFB-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.25
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?

The IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate (CID 138724852) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate.

What is the SMILES notation for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?

The canonical SMILES for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate is CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C1(C)C.

What is the InChIKey of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?

The InChIKey is DOPSHVIZKQRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N4O9/c1-47(2)24-34(51(9,10)55-47)28-64-43(60)38-20-18-32(22-40(38)45(62)65-29-35-25-48(3,4)56-52(35,11)12)42(59)33-19-21-39(44(61)67-31-37-27-50(7,8)58(17)54(37,15)16)41(23-33)46(63)66-30-36-26-49(5,6)57-53(36,13)14/h18-23,34-37,55-57H,24-31H2,1-17H3.

What are the key properties of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate has a molecular weight of 929.25 g/mol, XLogP of 8.55, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 138724852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).