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

C11H19NO3 — CID 62342917

IUPAC(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCCC1CCO
InChIInChI=1S/C11H19NO3/c13-9-6-10-4-1-2-7-12(10)8-3-5-11(14)15/h3,5,10,13H,1-2,4,6-9H2,(H,14,15)/b5-3+
InChIKeySFFRLDLYFBSMRO-HWKANZROSA-N
MW213.28 g/mol
LogP0.86
Rot. Bonds5

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

(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 62342917) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID62342917
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCCC1CCO
InChIInChI=1S/C11H19NO3/c13-9-6-10-4-1-2-7-12(10)8-3-5-11(14)15/h3,5,10,13H,1-2,4,6-9H2,(H,14,15)/b5-3+
InChIKeySFFRLDLYFBSMRO-HWKANZROSA-N
XLogP0.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.86
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-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid (CID 62342917) is (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid is O=C(O)/C=C/CN1CCCCC1CCO.
What is the InChIKey of (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is SFFRLDLYFBSMRO-HWKANZROSA-N. The full InChI is InChI=1S/C11H19NO3/c13-9-6-10-4-1-2-7-12(10)8-3-5-11(14)15/h3,5,10,13H,1-2,4,6-9H2,(H,14,15)/b5-3+.
What are the key properties of (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid?
(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 62342917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).