(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid

C11H20N2O2 — CID 62342524

IUPAC(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid
SMILESCN(C)C1CCN(C/C=C/C(=O)O)CC1
InChIInChI=1S/C11H20N2O2/c1-12(2)10-5-8-13(9-6-10)7-3-4-11(14)15/h3-4,10H,5-9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyHWUXDQFIBDLRJA-ONEGZZNKSA-N
MW212.29 g/mol
LogP0.65
Rot. Bonds4

About (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid

(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid (PubChem CID 62342524) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid
PubChem CID62342524
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid
SMILESCN(C)C1CCN(C/C=C/C(=O)O)CC1
InChIInChI=1S/C11H20N2O2/c1-12(2)10-5-8-13(9-6-10)7-3-4-11(14)15/h3-4,10H,5-9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyHWUXDQFIBDLRJA-ONEGZZNKSA-N
XLogP0.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
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 (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid (CID 62342524) is (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid is CN(C)C1CCN(C/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid?
The InChIKey is HWUXDQFIBDLRJA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-12(2)10-5-8-13(9-6-10)7-3-4-11(14)15/h3-4,10H,5-9H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid?
(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 62342524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).