1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid

C18H28N2O8S — CID 88766248

IUPAC1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESC=C(C(=C)C(=O)OCCO)C(=O)NC(C(C)C)S(=O)(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C12H19NO7S.C6H9NO/c1-7(2)11(21(17,18)19)13-10(15)8(3)9(4)12(16)20-6-5-14;1-2-7-5-3-4-6(7)8/h7,11,14H,3-6H2,1-2H3,(H,13,15)(H,17,18,19);2H,1,3-5H2
InChIKeyOOYBQNQLGNFATJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.37
Rot. Bonds9

About 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid

1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 88766248) has the molecular formula C18H28N2O8S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid
PubChem CID88766248
Molecular FormulaC18H28N2O8S
Molecular Weight432.50 g/mol
Exact Mass432.16
IUPAC Name1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESC=C(C(=C)C(=O)OCCO)C(=O)NC(C(C)C)S(=O)(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C12H19NO7S.C6H9NO/c1-7(2)11(21(17,18)19)13-10(15)8(3)9(4)12(16)20-6-5-14;1-2-7-5-3-4-6(7)8/h7,11,14H,3-6H2,1-2H3,(H,13,15)(H,17,18,19);2H,1,3-5H2
InChIKeyOOYBQNQLGNFATJ-UHFFFAOYSA-N
XLogP0.37
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 88766250
1-ethenylpyrrolidin-2-one;2-(2-hydroxyethoxy)ethanol
CID 174919538
1-ethenylpyrrolidin-2-one;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 70559342
azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 170852379
2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87477027
azane;1-ethenylpyrrolidin-2-one;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
CID 146418341
ethenyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
CID 174989459
1-ethenylpyrrolidin-2-one;2-methylprop-2-enoic acid
CID 22610349
2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
CID 139983159
bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
CID 70547170
azane;ethenyl acetate;1-ethenylpyrrolidin-2-one
CID 172909616
1,1-dichloroethene;1-ethenylpyrrolidin-2-one
CID 19798230

Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid (CID 88766248) is 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid is C=C(C(=C)C(=O)OCCO)C(=O)NC(C(C)C)S(=O)(=O)O.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is OOYBQNQLGNFATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7S.C6H9NO/c1-7(2)11(21(17,18)19)13-10(15)8(3)9(4)12(16)20-6-5-14;1-2-7-5-3-4-6(7)8/h7,11,14H,3-6H2,1-2H3,(H,13,15)(H,17,18,19);2H,1,3-5H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 432.50 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 88766248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).