1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C12H14N2O8S — CID 142313807

IUPAC1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC1=CCN(CCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O
InChIInChI=1S/C12H14N2O8S/c1-7-2-4-13(11(7)17)5-3-10(16)22-14-9(15)6-8(12(14)18)23(19,20)21/h2,8H,3-6H2,1H3,(H,19,20,21)
InChIKeySTRKZYPFBOYWEA-UHFFFAOYSA-N
MW346.32 g/mol
LogP-1.36
Rot. Bonds5

About 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 142313807) has the molecular formula C12H14N2O8S and a molecular weight of 346.32 g/mol. Its IUPAC name is 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID142313807
Molecular FormulaC12H14N2O8S
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC1=CCN(CCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O
InChIInChI=1S/C12H14N2O8S/c1-7-2-4-13(11(7)17)5-3-10(16)22-14-9(15)6-8(12(14)18)23(19,20)21/h2,8H,3-6H2,1H3,(H,19,20,21)
InChIKeySTRKZYPFBOYWEA-UHFFFAOYSA-N
XLogP-1.36
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
CID 131864330
CID 131864330
CID 175816716
CID 175816716
1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 101196510
CID 171042206
CID 171042206
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 20695363
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 143201106
1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 25180752
CID 131848855
CID 131848855

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 142313807) is 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CC1=CCN(CCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O.
What is the InChIKey of 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is STRKZYPFBOYWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8S/c1-7-2-4-13(11(7)17)5-3-10(16)22-14-9(15)6-8(12(14)18)23(19,20)21/h2,8H,3-6H2,1H3,(H,19,20,21).
What are the key properties of 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 346.32 g/mol, XLogP of -1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 142313807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).