[(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

C31H36BrN2O3P — CID 23550206

About [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

[(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 23550206) has the molecular formula C31H36BrN2O3P and a molecular weight of 595.52 g/mol. Its IUPAC name is [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
• PubChem CID: 23550206
• Molecular Formula: C31H36BrN2O3P
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](N2CC[C@@H]([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1.[Br-]
• InChI: InChI=1S/C31H36N2O3P.BrH/c1-31(2,3)36-30(35)32-21-19-24(23-32)33-22-20-28(29(33)34)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-18,24,28H,19-23H2,1-3H3;1H/q+1;/p-1/t24-,28-;/m1./s1
• InChIKey: ZKEAMDLNJODGFF-UBFJJUSYSA-M
• XLogP: 1.59
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?

The IUPAC name of [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 23550206) is [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

What is the SMILES notation for [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?

The canonical SMILES for [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is CC(C)(C)OC(=O)N1CC[C@@H](N2CC[C@@H]([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1.[Br-].

What is the InChIKey of [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?

The InChIKey is ZKEAMDLNJODGFF-UBFJJUSYSA-M. The full InChI is InChI=1S/C31H36N2O3P.BrH/c1-31(2,3)36-30(35)32-21-19-24(23-32)33-22-20-28(29(33)34)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-18,24,28H,19-23H2,1-3H3;1H/q+1;/p-1/t24-,28-;/m1./s1.

What are the key properties of [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?

[(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 595.52 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 23550206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).