3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid

C11H20N2O4S — CID 103239399

IUPAC3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O4S/c1-9(7-11(14)15)8-12-10-3-5-13(6-4-10)18(2,16)17/h7,10,12H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyDTFXNOOIAOFTDB-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.03
Rot. Bonds5

About 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid

3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 103239399) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID103239399
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O4S/c1-9(7-11(14)15)8-12-10-3-5-13(6-4-10)18(2,16)17/h7,10,12H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyDTFXNOOIAOFTDB-UHFFFAOYSA-N
XLogP0.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.03
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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Related Compounds

2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid
CID 68822216
(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 43628784
(E)-4-[4-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 54874670
(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid
CID 55236331
3-Methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid
CID 76217938
2,3-Dimethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 76991548
4-[4-(Methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992556
3-Methyl-4-[methyl(piperidin-4-yl)amino]but-2-enoic acid
CID 77006060
4-[Ethyl(piperidin-4-yl)amino]-3-methylbut-2-enoic acid
CID 77006061
3-Methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
CID 103237792
(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
CID 103239397
2-[[(1-Methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid
CID 103239410

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid (CID 103239399) is 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid is CC(=CC(=O)O)CNC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is DTFXNOOIAOFTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-9(7-11(14)15)8-12-10-3-5-13(6-4-10)18(2,16)17/h7,10,12H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103239399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).