[3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

C33H57N3O7 — CID 138724462

About [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

[3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate (PubChem CID 138724462) has the molecular formula C33H57N3O7 and a molecular weight of 607.83 g/mol. Its IUPAC name is [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• PubChem CID: 138724462
• Molecular Formula: C33H57N3O7
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.42
• IUPAC Name: [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• SMILES: CC1(C)CC(C(=O)OC2CC(OC(=O)C3CC(C)(C)NC3(C)C)CC(OC(=O)C3CC(C)(C)N(O)C3(C)C)C2)C(C)(C)N1
• InChI: InChI=1S/C33H57N3O7/c1-28(2)16-22(31(7,8)34-28)25(37)41-19-13-20(42-26(38)23-17-29(3,4)35-32(23,9)10)15-21(14-19)43-27(39)24-18-30(5,6)36(40)33(24,11)12/h19-24,34-35,40H,13-18H2,1-12H3
• InChIKey: ZZPAQERRGOXGIS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

The IUPAC name of [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate (CID 138724462) is [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

What is the SMILES notation for [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

The canonical SMILES for [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate is CC1(C)CC(C(=O)OC2CC(OC(=O)C3CC(C)(C)NC3(C)C)CC(OC(=O)C3CC(C)(C)N(O)C3(C)C)C2)C(C)(C)N1.

What is the InChIKey of [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

The InChIKey is ZZPAQERRGOXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O7/c1-28(2)16-22(31(7,8)34-28)25(37)41-19-13-20(42-26(38)23-17-29(3,4)35-32(23,9)10)15-21(14-19)43-27(39)24-18-30(5,6)36(40)33(24,11)12/h19-24,34-35,40H,13-18H2,1-12H3.

What are the key properties of [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

[3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate has a molecular weight of 607.83 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138724462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).