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

C11H20N2O2 — CID 103237792

IUPAC3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCN(C)CC1
InChIInChI=1S/C11H20N2O2/c1-9(7-11(14)15)8-12-10-3-5-13(2)6-4-10/h7,10,12H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyCCOHHVITCWRRNM-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.70
Rot. Bonds4

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

3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 103237792) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID103237792
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCN(C)CC1
InChIInChI=1S/C11H20N2O2/c1-9(7-11(14)15)8-12-10-3-5-13(2)6-4-10/h7,10,12H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyCCOHHVITCWRRNM-UHFFFAOYSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid (CID 103237792) is 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid is CC(=CC(=O)O)CNC1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is CCOHHVITCWRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9(7-11(14)15)8-12-10-3-5-13(2)6-4-10/h7,10,12H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103237792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).