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

C33H33BrNO4P — CID 18978767

IUPAC[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)Oc1ccccc1N1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.[Br-]
InChIInChI=1S/C33H33NO4P.BrH/c1-33(2,3)38-32(36)37-29-22-14-13-21-28(29)34-24-23-30(31(34)35)39(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;/h4-22,30H,23-24H2,1-3H3;1H/q+1;/p-1
InChIKeyQTXQDAJBTOBMIN-UHFFFAOYSA-M
MW618.51 g/mol
LogP3.10
Rot. Bonds6

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

[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 18978767) has the molecular formula C33H33BrNO4P and a molecular weight of 618.51 g/mol. Its IUPAC name is [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID18978767
Molecular FormulaC33H33BrNO4P
Molecular Weight618.51 g/mol
Exact Mass617.13
IUPAC Name[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)Oc1ccccc1N1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.[Br-]
InChIInChI=1S/C33H33NO4P.BrH/c1-33(2,3)38-32(36)37-29-22-14-13-21-28(29)34-24-23-30(31(34)35)39(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;/h4-22,30H,23-24H2,1-3H3;1H/q+1;/p-1
InChIKeyQTXQDAJBTOBMIN-UHFFFAOYSA-M
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 18978728
[(3R)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 23550206
(1-hydroxy-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
CID 11797445
(1-cyclopropyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
CID 10719020
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
[2-oxo-1-(2-trimethylsilylethoxy)pyrrolidin-3-yl]-triphenylphosphanium
CID 23299793
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
CID 170747378
[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
CID 10602673
tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate
CID 22173121
tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
CID 118610098
[(3R)-2-oxo-1-(1-prop-2-enoxycarbonylpyrrolidin-3-yl)pyrrolidin-3-yl]-triphenylphosphanium
CID 18739444
[(3S)-2-oxo-1-(1-prop-2-enoxycarbonylpyrrolidin-3-yl)pyrrolidin-3-yl]-triphenylphosphanium
CID 18394663

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 18978767) is [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is CC(C)(C)OC(=O)Oc1ccccc1N1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.[Br-].
What is the InChIKey of [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is QTXQDAJBTOBMIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33NO4P.BrH/c1-33(2,3)38-32(36)37-29-22-14-13-21-28(29)34-24-23-30(31(34)35)39(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;/h4-22,30H,23-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 618.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 18978767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).