bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

C56H83F3N4O8 — CID 159599532

About bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 159599532) has the molecular formula C56H83F3N4O8 and a molecular weight of 997.29 g/mol. Its IUPAC name is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 159599532
• Molecular Formula: C56H83F3N4O8
• Molecular Weight: 997.29 g/mol
• Exact Mass: 996.62
• IUPAC Name: bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
• SMILES: CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C1(C)C
• InChI: InChI=1S/C56H83F3N4O8/c1-47(2)25-39(51(9,10)60-47)29-68-43(64)33-19-34(44(65)69-30-40-26-48(3,4)61-52(40,11)12)22-37(21-33)55(17,56(57,58)59)38-23-35(45(66)70-31-41-27-49(5,6)62-53(41,13)14)20-36(24-38)46(67)71-32-42-28-50(7,8)63(18)54(42,15)16/h19-24,39-42,60-62H,25-32H2,1-18H3
• InChIKey: YBRRZRJWAWSIBV-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.29
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (CID 159599532) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

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

The canonical SMILES for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(C)(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)C(F)(F)F)c2)C1(C)C.

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

The InChIKey is YBRRZRJWAWSIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H83F3N4O8/c1-47(2)25-39(51(9,10)60-47)29-68-43(64)33-19-34(44(65)69-30-40-26-48(3,4)61-52(40,11)12)22-37(21-33)55(17,56(57,58)59)38-23-35(45(66)70-31-41-27-49(5,6)62-53(41,13)14)20-36(24-38)46(67)71-32-42-28-50(7,8)63(18)54(42,15)16/h19-24,39-42,60-62H,25-32H2,1-18H3.

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

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 997.29 g/mol, XLogP of 10.19, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 159599532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).