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

C11H17NO4 — CID 121201757

IUPAC(E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(O)C1CCCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H17NO4/c1-8(13)9-4-2-3-7-12(9)10(14)5-6-11(15)16/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16)/b6-5+
InChIKeySPCINSVHAHHJHY-AATRIKPKSA-N
MW227.26 g/mol
LogP0.39
Rot. Bonds3

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

(E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 121201757) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID121201757
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(O)C1CCCCN1C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H17NO4/c1-8(13)9-4-2-3-7-12(9)10(14)5-6-11(15)16/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16)/b6-5+
InChIKeySPCINSVHAHHJHY-AATRIKPKSA-N
XLogP0.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 121201757) is (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CC(O)C1CCCCN1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is SPCINSVHAHHJHY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(13)9-4-2-3-7-12(9)10(14)5-6-11(15)16/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16)/b6-5+.
What are the key properties of (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121201757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).