[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

C33H33BrNO3P — CID 18978728

IUPAC[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.[Br-]
InChIInChI=1S/C33H33NO3P.BrH/c1-33(2,3)37-32(36)25-19-21-26(22-20-25)34-24-23-30(31(34)35)38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22,30H,23-24H2,1-3H3;1H/q+1;/p-1
InChIKeyXQUXSOUJOZJJIL-UHFFFAOYSA-M
MW602.51 g/mol
LogP2.75
Rot. Bonds6

About [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 18978728) has the molecular formula C33H33BrNO3P and a molecular weight of 602.51 g/mol. Its IUPAC name is [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID18978728
Molecular FormulaC33H33BrNO3P
Molecular Weight602.51 g/mol
Exact Mass601.14
IUPAC Name[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.[Br-]
InChIInChI=1S/C33H33NO3P.BrH/c1-33(2,3)37-32(36)25-19-21-26(22-20-25)34-24-23-30(31(34)35)38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22,30H,23-24H2,1-3H3;1H/q+1;/p-1
InChIKeyXQUXSOUJOZJJIL-UHFFFAOYSA-M
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 18978728) is [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is CC(C)(C)OC(=O)c1ccc(N2CCC([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.[Br-].
What is the InChIKey of [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is XQUXSOUJOZJJIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33NO3P.BrH/c1-33(2,3)37-32(36)25-19-21-26(22-20-25)34-24-23-30(31(34)35)38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22,30H,23-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 602.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 18978728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).