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

C10H15NO4 — CID 43133130

IUPAC(E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(CO)CC1
InChIInChI=1S/C10H15NO4/c12-7-8-3-5-11(6-4-8)9(13)1-2-10(14)15/h1-2,8,12H,3-7H2,(H,14,15)/b2-1+
InChIKeyLUBWVXBSBNZUEU-OWOJBTEDSA-N
MW213.23 g/mol
LogP-0.14
Rot. Bonds3

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

(E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 43133130) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID43133130
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(CO)CC1
InChIInChI=1S/C10H15NO4/c12-7-8-3-5-11(6-4-8)9(13)1-2-10(14)15/h1-2,8,12H,3-7H2,(H,14,15)/b2-1+
InChIKeyLUBWVXBSBNZUEU-OWOJBTEDSA-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-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 43133130) is (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(CO)CC1.
What is the InChIKey of (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is LUBWVXBSBNZUEU-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H15NO4/c12-7-8-3-5-11(6-4-8)9(13)1-2-10(14)15/h1-2,8,12H,3-7H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(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-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43133130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).