(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid

C9H13NO4 — CID 43578349

IUPAC(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(O)C1
InChIInChI=1S/C9H13NO4/c11-7-2-1-5-10(6-7)8(12)3-4-9(13)14/h3-4,7,11H,1-2,5-6H2,(H,13,14)/b4-3+
InChIKeyIMACDBBRCARXON-ONEGZZNKSA-N
MW199.21 g/mol
LogP-0.39
Rot. Bonds2

About (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 43578349) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID43578349
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC(O)C1
InChIInChI=1S/C9H13NO4/c11-7-2-1-5-10(6-7)8(12)3-4-9(13)14/h3-4,7,11H,1-2,5-6H2,(H,13,14)/b4-3+
InChIKeyIMACDBBRCARXON-ONEGZZNKSA-N
XLogP-0.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.39
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

1-(2-Propynyl)-3-piperidinol 2-butenedioate
CID 6477708
(Z)-but-2-enedioic acid;1-prop-2-ynylpiperidin-3-ol
CID 5354764
1-(3-Hydroxypiperidin-1-yl)prop-2-en-1-one
CID 23212295
Ibrutinib Impurity 199
CID 93084214
1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93084215
1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 170639787
(2E)-4-(4-Hydroxypiperidin-1-YL)-4-oxobut-2-enoic acid
CID 16791454
(E)-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 43133130
(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid
CID 43372665
(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one
CID 43417266
(E)-4-(2-ethylmorpholin-4-yl)-4-oxobut-2-enoic acid
CID 43562558
(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 43578331

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid (CID 43578349) is (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC(O)C1.
What is the InChIKey of (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is IMACDBBRCARXON-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO4/c11-7-2-1-5-10(6-7)8(12)3-4-9(13)14/h3-4,7,11H,1-2,5-6H2,(H,13,14)/b4-3+.
What are the key properties of (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hydroxypiperidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 43578349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).