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

C13H25N3O5S — CID 170852379

IUPACazane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CN1CCCC1=O.N
InChIInChI=1S/C7H13NO4S.C6H9NO.H3N/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;1H3
InChIKeyULLGHMIWHFSJGN-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.87
Rot. Bonds5

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

azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 170852379) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID170852379
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Nameazane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CN1CCCC1=O.N
InChIInChI=1S/C7H13NO4S.C6H9NO.H3N/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;1H3
InChIKeyULLGHMIWHFSJGN-UHFFFAOYSA-N
XLogP0.87
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 170852379) is azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CN1CCCC1=O.N.
What is the InChIKey of azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is ULLGHMIWHFSJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C6H9NO.H3N/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;1H3.
What are the key properties of azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 335.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 170852379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).