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

C11H20N2O2 — CID 103246390

IUPAC(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid
SMILESCN1CCC(CNC/C=C/C(=O)O)CC1
InChIInChI=1S/C11H20N2O2/c1-13-7-4-10(5-8-13)9-12-6-2-3-11(14)15/h2-3,10,12H,4-9H2,1H3,(H,14,15)/b3-2+
InChIKeyXSHGGHSFAIUVSG-NSCUHMNNSA-N
MW212.29 g/mol
LogP0.56
Rot. Bonds5

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

(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid (PubChem CID 103246390) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid
PubChem CID103246390
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid
SMILESCN1CCC(CNC/C=C/C(=O)O)CC1
InChIInChI=1S/C11H20N2O2/c1-13-7-4-10(5-8-13)9-12-6-2-3-11(14)15/h2-3,10,12H,4-9H2,1H3,(H,14,15)/b3-2+
InChIKeyXSHGGHSFAIUVSG-NSCUHMNNSA-N
XLogP0.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid (CID 103246390) is (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid is CN1CCC(CNC/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid?
The InChIKey is XSHGGHSFAIUVSG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-13-7-4-10(5-8-13)9-12-6-2-3-11(14)15/h2-3,10,12H,4-9H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid?
(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103246390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).