4-oxo-4-piperidin-1-yloxybut-2-enoic acid

C9H13NO4 — CID 54120828

IUPAC4-oxo-4-piperidin-1-yloxybut-2-enoic acid
SMILESO=C(O)C=CC(=O)ON1CCCCC1
InChIInChI=1S/C9H13NO4/c11-8(12)4-5-9(13)14-10-6-2-1-3-7-10/h4-5H,1-3,6-7H2,(H,11,12)
InChIKeyNNONSCAVCJWZBH-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.57
Rot. Bonds3

About 4-oxo-4-piperidin-1-yloxybut-2-enoic acid

4-oxo-4-piperidin-1-yloxybut-2-enoic acid (PubChem CID 54120828) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-oxo-4-piperidin-1-yloxybut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-piperidin-1-yloxybut-2-enoic acid
PubChem CID54120828
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-oxo-4-piperidin-1-yloxybut-2-enoic acid
SMILESO=C(O)C=CC(=O)ON1CCCCC1
InChIInChI=1S/C9H13NO4/c11-8(12)4-5-9(13)14-10-6-2-1-3-7-10/h4-5H,1-3,6-7H2,(H,11,12)
InChIKeyNNONSCAVCJWZBH-UHFFFAOYSA-N
XLogP0.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-oxo-4-piperidin-1-yloxybut-2-enoic acid?
The IUPAC name of 4-oxo-4-piperidin-1-yloxybut-2-enoic acid (CID 54120828) is 4-oxo-4-piperidin-1-yloxybut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-piperidin-1-yloxybut-2-enoic acid?
The canonical SMILES for 4-oxo-4-piperidin-1-yloxybut-2-enoic acid is O=C(O)C=CC(=O)ON1CCCCC1.
What is the InChIKey of 4-oxo-4-piperidin-1-yloxybut-2-enoic acid?
The InChIKey is NNONSCAVCJWZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)4-5-9(13)14-10-6-2-1-3-7-10/h4-5H,1-3,6-7H2,(H,11,12).
What are the key properties of 4-oxo-4-piperidin-1-yloxybut-2-enoic acid?
4-oxo-4-piperidin-1-yloxybut-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-piperidin-1-yloxybut-2-enoic acid is sourced from PubChem (CID 54120828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).