1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide

C13H24N2O5S — CID 159303178

IUPAC1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide
SMILESC=CC(N)=O.C=CN1CCCC1=O.CC(C)CS(=O)(=O)O
InChIInChI=1S/C6H9NO.C4H10O3S.C3H5NO/c1-2-7-5-3-4-6(7)8;1-4(2)3-8(5,6)7;1-2-3(4)5/h2H,1,3-5H2;4H,3H2,1-2H3,(H,5,6,7);2H,1H2,(H2,4,5)
InChIKeyLBOYSMSAETXZBA-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.94
Rot. Bonds4

About 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide

1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide (PubChem CID 159303178) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide
PubChem CID159303178
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide
SMILESC=CC(N)=O.C=CN1CCCC1=O.CC(C)CS(=O)(=O)O
InChIInChI=1S/C6H9NO.C4H10O3S.C3H5NO/c1-2-7-5-3-4-6(7)8;1-4(2)3-8(5,6)7;1-2-3(4)5/h2H,1,3-5H2;4H,3H2,1-2H3,(H,5,6,7);2H,1H2,(H2,4,5)
InChIKeyLBOYSMSAETXZBA-UHFFFAOYSA-N
XLogP0.94
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide?
The IUPAC name of 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide (CID 159303178) is 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide is C=CC(N)=O.C=CN1CCCC1=O.CC(C)CS(=O)(=O)O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide?
The InChIKey is LBOYSMSAETXZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C4H10O3S.C3H5NO/c1-2-7-5-3-4-6(7)8;1-4(2)3-8(5,6)7;1-2-3(4)5/h2H,1,3-5H2;4H,3H2,1-2H3,(H,5,6,7);2H,1H2,(H2,4,5).
What are the key properties of 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide?
1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide has a molecular weight of 320.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;2-methylpropane-1-sulfonic acid;prop-2-enamide is sourced from PubChem (CID 159303178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).