3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate

C22H40N2O4 — CID 138723925

About 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate

3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate (PubChem CID 138723925) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
• PubChem CID: 138723925
• Molecular Formula: C22H40N2O4
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.30
• IUPAC Name: 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
• SMILES: CN1C(C)(C)CC(C(=O)OCCCOC(=O)C2CC(C)(C)NC2(C)C)C1(C)C
• InChI: InChI=1S/C22H40N2O4/c1-19(2)13-15(21(5,6)23-19)17(25)27-11-10-12-28-18(26)16-14-20(3,4)24(9)22(16,7)8/h15-16,23H,10-14H2,1-9H3
• InChIKey: YKYXGIGCGYEDFE-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?

The IUPAC name of 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate (CID 138723925) is 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate.

What is the SMILES notation for 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?

The canonical SMILES for 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate is CN1C(C)(C)CC(C(=O)OCCCOC(=O)C2CC(C)(C)NC2(C)C)C1(C)C.

What is the InChIKey of 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?

The InChIKey is YKYXGIGCGYEDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-19(2)13-15(21(5,6)23-19)17(25)27-11-10-12-28-18(26)16-14-20(3,4)24(9)22(16,7)8/h15-16,23H,10-14H2,1-9H3.

What are the key properties of 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?

3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate has a molecular weight of 396.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138723925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).