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

C10H15NO4 — CID 43590247

IUPAC(E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(CO)C1
InChIInChI=1S/C10H15NO4/c12-7-8-2-1-5-11(6-8)9(13)3-4-10(14)15/h3-4,8,12H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeyAQROOAUNLDCLMA-ONEGZZNKSA-N
MW213.23 g/mol
LogP-0.14
Rot. Bonds3

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

(E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 43590247) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID43590247
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(CO)C1
InChIInChI=1S/C10H15NO4/c12-7-8-2-1-5-11(6-8)9(13)3-4-10(14)15/h3-4,8,12H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeyAQROOAUNLDCLMA-ONEGZZNKSA-N
XLogP-0.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.14
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-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 43590247) is (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is AQROOAUNLDCLMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15NO4/c12-7-8-2-1-5-11(6-8)9(13)3-4-10(14)15/h3-4,8,12H,1-2,5-7H2,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43590247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).