(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C11H17NO4 — CID 107214214

IUPAC(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C11H17NO4/c13-7-5-9-2-1-6-12(8-9)10(14)3-4-11(15)16/h3-4,9,13H,1-2,5-8H2,(H,15,16)/b4-3+
InChIKeyHCJQWYVBBAYNAN-ONEGZZNKSA-N
MW227.26 g/mol
LogP0.25
Rot. Bonds4

About (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 107214214) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID107214214
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C11H17NO4/c13-7-5-9-2-1-6-12(8-9)10(14)3-4-11(15)16/h3-4,9,13H,1-2,5-8H2,(H,15,16)/b4-3+
InChIKeyHCJQWYVBBAYNAN-ONEGZZNKSA-N
XLogP0.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
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-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 107214214) is (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC(CCO)C1.
What is the InChIKey of (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is HCJQWYVBBAYNAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17NO4/c13-7-5-9-2-1-6-12(8-9)10(14)3-4-11(15)16/h3-4,9,13H,1-2,5-8H2,(H,15,16)/b4-3+.
What are the key properties of (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 107214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).