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

C11H17NO4 — CID 57368681

IUPAC4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCCC1CCO
InChIInChI=1S/C11H17NO4/c13-8-6-9-3-1-2-7-12(9)10(14)4-5-11(15)16/h4-5,9,13H,1-3,6-8H2,(H,15,16)
InChIKeyWBLJYFDCSWTHCD-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.39
Rot. Bonds4

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

4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 57368681) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID57368681
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCCC1CCO
InChIInChI=1S/C11H17NO4/c13-8-6-9-3-1-2-7-12(9)10(14)4-5-11(15)16/h4-5,9,13H,1-3,6-8H2,(H,15,16)
InChIKeyWBLJYFDCSWTHCD-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
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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Related Compounds

(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 16791895
1-[2-(2-Hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 17760955
(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 43578331
(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid
CID 54876379
(E)-4-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 54916734
(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid
CID 62342917
4-[2-(2-Hydroxyethyl)piperidin-1-yl]but-2-enoic acid
CID 76940811
4-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 76943983
4-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobut-2-enoic acid
CID 76952539
4-[2-(2-Hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991326
(E)-4-[3-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 107214214
(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid
CID 116634324

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 57368681) is 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCCCC1CCO.
What is the InChIKey of 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is WBLJYFDCSWTHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-8-6-9-3-1-2-7-12(9)10(14)4-5-11(15)16/h4-5,9,13H,1-3,6-8H2,(H,15,16).
What are the key properties of 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57368681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).