(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid

C10H15NO4 — CID 43372665

IUPAC(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCOC1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C10H15NO4/c1-15-8-4-6-11(7-5-8)9(12)2-3-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/b3-2+
InChIKeyQNOIHZUWWJTACX-NSCUHMNNSA-N
MW213.23 g/mol
LogP0.26
Rot. Bonds3

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

(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 43372665) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID43372665
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCOC1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C10H15NO4/c1-15-8-4-6-11(7-5-8)9(12)2-3-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/b3-2+
InChIKeyQNOIHZUWWJTACX-NSCUHMNNSA-N
XLogP0.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
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-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid (CID 43372665) is (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid is COC1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is QNOIHZUWWJTACX-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H15NO4/c1-15-8-4-6-11(7-5-8)9(12)2-3-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxypiperidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 43372665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).