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

C16H27N3O6S — CID 88518945

IUPAC1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(N)=O.C=CN1CCCC1=O
InChIInChI=1S/C7H13NO4S.C6H9NO.C3H5NO/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;2H,1H2,(H2,4,5)
InChIKeyZXDHNXJKKQPAOM-UHFFFAOYSA-N
MW389.47 g/mol
LogP0.37
Rot. Bonds6

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

1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide (PubChem CID 88518945) has the molecular formula C16H27N3O6S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide
PubChem CID88518945
Molecular FormulaC16H27N3O6S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC Name1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(N)=O.C=CN1CCCC1=O
InChIInChI=1S/C7H13NO4S.C6H9NO.C3H5NO/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;2H,1H2,(H2,4,5)
InChIKeyZXDHNXJKKQPAOM-UHFFFAOYSA-N
XLogP0.37
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 50.37
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'}

Analyze 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide?
The IUPAC name of 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide (CID 88518945) is 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(N)=O.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide?
The InChIKey is ZXDHNXJKKQPAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C6H9NO.C3H5NO/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;2H,1H2,(H2,4,5).
What are the key properties of 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide?
1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide has a molecular weight of 389.47 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide is sourced from PubChem (CID 88518945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).