1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate

C53H79N3O8 — CID 157408792

About 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate

1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (PubChem CID 157408792) has the molecular formula C53H79N3O8 and a molecular weight of 886.23 g/mol. Its IUPAC name is 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
• PubChem CID: 157408792
• Molecular Formula: C53H79N3O8
• Molecular Weight: 886.23 g/mol
• Exact Mass: 885.59
• IUPAC Name: 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
• SMILES: CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)c2)C(C)(C)C1
• InChI: InChI=1S/C53H79N3O8/c1-46(2)23-38(47(3,4)31-46)27-61-42(57)34-17-32(18-35(21-34)43(58)62-28-39-24-48(5,6)54-51(39,11)12)33-19-36(44(59)63-29-40-25-49(7,8)55-52(40,13)14)22-37(20-33)45(60)64-30-41-26-50(9,10)56-53(41,15)16/h17-22,38-41,54-56H,23-31H2,1-16H3
• InChIKey: UNZIJRDIKUABIW-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.23
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (CID 157408792) is 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.

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

The canonical SMILES for 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)c2)C(C)(C)C1.

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

The InChIKey is UNZIJRDIKUABIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79N3O8/c1-46(2)23-38(47(3,4)31-46)27-61-42(57)34-17-32(18-35(21-34)43(58)62-28-39-24-48(5,6)54-51(39,11)12)33-19-36(44(59)63-29-40-25-49(7,8)55-52(40,13)14)22-37(20-33)45(60)64-30-41-26-50(9,10)56-53(41,15)16/h17-22,38-41,54-56H,23-31H2,1-16H3.

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

1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 886.23 g/mol, XLogP of 9.94, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2,2,4,4-tetramethylcyclopentyl)methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 157408792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).