1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C12H13N2O9S- — CID 58592352

IUPAC1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCN1C(=O)CCC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O
InChIInChI=1S/C12H14N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h7H,1-6H2,(H,20,21,22)/p-1
InChIKeyDPDYKVTYRJCOKD-UHFFFAOYSA-M
MW361.31 g/mol
LogP-1.95
Rot. Bonds6

About 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 58592352) has the molecular formula C12H13N2O9S- and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID58592352
Molecular FormulaC12H13N2O9S-
Molecular Weight361.31 g/mol
Exact Mass361.03
IUPAC Name1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCN1C(=O)CCC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O
InChIInChI=1S/C12H14N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h7H,1-6H2,(H,20,21,22)/p-1
InChIKeyDPDYKVTYRJCOKD-UHFFFAOYSA-M
XLogP-1.95
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

sodium;(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 165073312
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 165024040
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
CID 23687360
sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
CID 23700297
carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
CID 159599244
disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
CID 20695362
sodium;(2,5-dioxopyrrolidin-1-yl) 4-(4-iodophenyl)butanoate;1-[3-(4-iodophenyl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-(4-iodophenyl)butanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-(4-iodophenyl)propanoate
CID 158731021
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 58592352) is 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCN1C(=O)CCC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.
What is the InChIKey of 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is DPDYKVTYRJCOKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h7H,1-6H2,(H,20,21,22)/p-1.
What are the key properties of 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 361.31 g/mol, XLogP of -1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 58592352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).