4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C34H34N2O6 — CID 18720460

About 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 18720460) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
• PubChem CID: 18720460
• Molecular Formula: C34H34N2O6
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.24
• IUPAC Name: 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
• SMILES: O=C(c1ccccc1)c1ccc2n1CCC2COOCCCCOC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C34H34N2O6/c37-32(24-9-3-1-4-10-24)30-15-13-28-26(17-19-35(28)30)23-42-41-22-8-7-21-40-34(39)27-18-20-36-29(27)14-16-31(36)33(38)25-11-5-2-6-12-25/h1-6,9-16,26-27H,7-8,17-23H2
• InChIKey: FQZUQFUWSPZSRH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

The IUPAC name of 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 18720460) is 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

What is the SMILES notation for 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

The canonical SMILES for 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is O=C(c1ccccc1)c1ccc2n1CCC2COOCCCCOC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21.

What is the InChIKey of 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

The InChIKey is FQZUQFUWSPZSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c37-32(24-9-3-1-4-10-24)30-15-13-28-26(17-19-35(28)30)23-42-41-22-8-7-21-40-34(39)27-18-20-36-29(27)14-16-31(36)33(38)25-11-5-2-6-12-25/h1-6,9-16,26-27H,7-8,17-23H2.

What are the key properties of 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?

4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 18720460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).