(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid

C12H22N2O2 — CID 115237326

IUPAC(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid
SMILESCN1CCCC(CCNC/C=C/C(=O)O)C1
InChIInChI=1S/C12H22N2O2/c1-14-9-3-4-11(10-14)6-8-13-7-2-5-12(15)16/h2,5,11,13H,3-4,6-10H2,1H3,(H,15,16)/b5-2+
InChIKeyDYPVCJXFLCWMHK-GORDUTHDSA-N
MW226.32 g/mol
LogP0.95
Rot. Bonds6

About (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid

(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid (PubChem CID 115237326) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid
PubChem CID115237326
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid
SMILESCN1CCCC(CCNC/C=C/C(=O)O)C1
InChIInChI=1S/C12H22N2O2/c1-14-9-3-4-11(10-14)6-8-13-7-2-5-12(15)16/h2,5,11,13H,3-4,6-10H2,1H3,(H,15,16)/b5-2+
InChIKeyDYPVCJXFLCWMHK-GORDUTHDSA-N
XLogP0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.95
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-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid (CID 115237326) is (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid is CN1CCCC(CCNC/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is DYPVCJXFLCWMHK-GORDUTHDSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14-9-3-4-11(10-14)6-8-13-7-2-5-12(15)16/h2,5,11,13H,3-4,6-10H2,1H3,(H,15,16)/b5-2+.
What are the key properties of (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid?
(E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1-methylpiperidin-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 115237326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).