(E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride

C9H16ClNO2 — CID 141449433

IUPAC(E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride
SMILESC/C=C(/C(=O)O)C1CCNCC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-2-8(9(11)12)7-3-5-10-6-4-7;/h2,7,10H,3-6H2,1H3,(H,11,12);1H/b8-2+;
InChIKeyICFBTZPNMHJAQV-VOKCZWNHSA-N
MW205.68 g/mol
LogP1.44
Rot. Bonds2

About (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride

(E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride (PubChem CID 141449433) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride
PubChem CID141449433
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name(E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride
SMILESC/C=C(/C(=O)O)C1CCNCC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-2-8(9(11)12)7-3-5-10-6-4-7;/h2,7,10H,3-6H2,1H3,(H,11,12);1H/b8-2+;
InChIKeyICFBTZPNMHJAQV-VOKCZWNHSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride?
The IUPAC name of (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride (CID 141449433) is (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride is C/C=C(/C(=O)O)C1CCNCC1.Cl.
What is the InChIKey of (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride?
The InChIKey is ICFBTZPNMHJAQV-VOKCZWNHSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-2-8(9(11)12)7-3-5-10-6-4-7;/h2,7,10H,3-6H2,1H3,(H,11,12);1H/b8-2+;.
What are the key properties of (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride?
(E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-piperidin-4-ylbut-2-enoic acid;hydrochloride is sourced from PubChem (CID 141449433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).