(E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid

C11H20N2O2 — CID 116956395

IUPAC(E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)C1CCN(C)CC1
InChIInChI=1S/C11H20N2O2/c1-12-10(3-4-11(14)15)9-5-7-13(2)8-6-9/h3-4,9-10,12H,5-8H2,1-2H3,(H,14,15)/b4-3+
InChIKeyQWORXSDKHIXPMB-ONEGZZNKSA-N
MW212.29 g/mol
LogP0.56
Rot. Bonds4

About (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid

(E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid (PubChem CID 116956395) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid
PubChem CID116956395
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)C1CCN(C)CC1
InChIInChI=1S/C11H20N2O2/c1-12-10(3-4-11(14)15)9-5-7-13(2)8-6-9/h3-4,9-10,12H,5-8H2,1-2H3,(H,14,15)/b4-3+
InChIKeyQWORXSDKHIXPMB-ONEGZZNKSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid
CID 116956389
2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid
CID 116961141
(1-methylpiperidin-4-yl)methanediol
CID 21366498
3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116953519
(Z)-3-(1-methylpyrrolidin-3-yl)prop-2-enoic acid
CID 117266106
methylamino-(1-methylpiperidin-4-yl)methanethiol
CID 116954601
1-[methylamino-(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxylic acid
CID 116958981
3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116953587
3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959390
1-(methylamino)-1-(1-methylpiperidin-4-yl)propan-2-ol
CID 116859527
2-(methylamino)-3-[(1-methylpiperidin-4-yl)methylamino]propanoic acid
CID 115256154
2-amino-2-(1-methylpiperidin-4-yl)acetaldehyde
CID 116939114

Frequently Asked Questions

What is the IUPAC name of (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid (CID 116956395) is (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid is CNC(/C=C/C(=O)O)C1CCN(C)CC1.
What is the InChIKey of (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid?
The InChIKey is QWORXSDKHIXPMB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-12-10(3-4-11(14)15)9-5-7-13(2)8-6-9/h3-4,9-10,12H,5-8H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid?
(E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-4-(1-methylpiperidin-4-yl)but-2-enoic acid is sourced from PubChem (CID 116956395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).