2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid

C12H20N2O5S — CID 76991548

IUPAC2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H20N2O5S/c1-8(9(2)12(16)17)11(15)13-10-4-6-14(7-5-10)20(3,18)19/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNJHYXLINZSQMGB-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.05
Rot. Bonds4

About 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 76991548) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
PubChem CID76991548
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H20N2O5S/c1-8(9(2)12(16)17)11(15)13-10-4-6-14(7-5-10)20(3,18)19/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNJHYXLINZSQMGB-UHFFFAOYSA-N
XLogP-0.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid (CID 76991548) is 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NJHYXLINZSQMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-8(9(2)12(16)17)11(15)13-10-4-6-14(7-5-10)20(3,18)19/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).