2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid

C13H21NO7S — CID 126610907

IUPAC2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
SMILESCCCCC(CCC)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H21NO7S/c1-3-5-7-9(6-4-2)13(17)21-14-11(15)8-10(12(14)16)22(18,19)20/h9-10H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyPBXFWHUNIGAGNO-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.07
Rot. Bonds8

About 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid

2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid (PubChem CID 126610907) has the molecular formula C13H21NO7S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
PubChem CID126610907
Molecular FormulaC13H21NO7S
Molecular Weight335.38 g/mol
Exact Mass335.10
IUPAC Name2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
SMILESCCCCC(CCC)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H21NO7S/c1-3-5-7-9(6-4-2)13(17)21-14-11(15)8-10(12(14)16)22(18,19)20/h9-10H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyPBXFWHUNIGAGNO-UHFFFAOYSA-N
XLogP1.07
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
CID 175816716
CID 175816716
CID 171042206
CID 171042206
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
1-[2-[6-[(3-amino-3-oxopropyl)disulfanyl]-2-pyridinyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 87241469
(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 98043252
ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 143201106
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-[2-[2-carbamoyl-5-[1-(pyridin-2-yldisulfanyl)ethyl]phenyl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 87314983
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
CID 90867686

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid?
The IUPAC name of 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid (CID 126610907) is 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid.
What is the SMILES notation for 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid?
The canonical SMILES for 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid is CCCCC(CCC)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid?
The InChIKey is PBXFWHUNIGAGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7S/c1-3-5-7-9(6-4-2)13(17)21-14-11(15)8-10(12(14)16)22(18,19)20/h9-10H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid?
2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid has a molecular weight of 335.38 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 126610907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).