1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

C18H30N2O8S — CID 88766250

IUPAC1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)OCCO.C=CN1CCCC1=O
InChIInChI=1S/C7H13NO4S.C6H9NO.C5H8O3/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-2-5(7)8-4-3-6/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;2,6H,1,3-4H2
InChIKeySSUSGTQCWWVSPL-UHFFFAOYSA-N
MW434.51 g/mol
LogP0.42
Rot. Bonds8

About 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 88766250) has the molecular formula C18H30N2O8S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID88766250
Molecular FormulaC18H30N2O8S
Molecular Weight434.51 g/mol
Exact Mass434.17
IUPAC Name1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)OCCO.C=CN1CCCC1=O
InChIInChI=1S/C7H13NO4S.C6H9NO.C5H8O3/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-2-5(7)8-4-3-6/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;2,6H,1,3-4H2
InChIKeySSUSGTQCWWVSPL-UHFFFAOYSA-N
XLogP0.42
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 170852379
1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid
CID 88766248
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
1-ethenylpyrrolidin-2-one;2-(2-hydroxyethoxy)ethanol
CID 174919538
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
CID 88712898
bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
CID 70547170
4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
CID 70589563
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959

Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 88766250) is 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)OCCO.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is SSUSGTQCWWVSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C6H9NO.C5H8O3/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-2-5(7)8-4-3-6/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;2,6H,1,3-4H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 434.51 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;2-hydroxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 88766250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).