prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

C30H32BrN2O3P — CID 140580447

About prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 140580447) has the molecular formula C30H32BrN2O3P and a molecular weight of 579.48 g/mol. Its IUPAC name is prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 140580447
• Molecular Formula: C30H32BrN2O3P
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.13
• IUPAC Name: prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: C=CCOC(=O)N1CCC(N2CCC(P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1
• InChI: InChI=1S/C30H32BrN2O3P/c1-2-22-36-30(35)32-20-18-24(23-32)33-21-19-28(29(33)34)37(31,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,24,28H,1,18-23H2
• InChIKey: BOOGEZFGGINLSG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 140580447) is prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC(N2CCC(P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1.

What is the InChIKey of prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is BOOGEZFGGINLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN2O3P/c1-2-22-36-30(35)32-20-18-24(23-32)33-21-19-28(29(33)34)37(31,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,24,28H,1,18-23H2.

What are the key properties of prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?

prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 579.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140580447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).