3-piperidin-4-ylbut-3-enoic acid

C9H15NO2 — CID 117268302

IUPAC3-piperidin-4-ylbut-3-enoic acid
SMILESC=C(CC(=O)O)C1CCNCC1
InChIInChI=1S/C9H15NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h8,10H,1-6H2,(H,11,12)
InChIKeyLDMMGPTXWGKHKD-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds3

About 3-piperidin-4-ylbut-3-enoic acid

3-piperidin-4-ylbut-3-enoic acid (PubChem CID 117268302) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-piperidin-4-ylbut-3-enoic acid.

Molecular Properties

Compound Name3-piperidin-4-ylbut-3-enoic acid
PubChem CID117268302
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-piperidin-4-ylbut-3-enoic acid
SMILESC=C(CC(=O)O)C1CCNCC1
InChIInChI=1S/C9H15NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h8,10H,1-6H2,(H,11,12)
InChIKeyLDMMGPTXWGKHKD-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-ylbut-3-enoic acid?
The IUPAC name of 3-piperidin-4-ylbut-3-enoic acid (CID 117268302) is 3-piperidin-4-ylbut-3-enoic acid.
What is the SMILES notation for 3-piperidin-4-ylbut-3-enoic acid?
The canonical SMILES for 3-piperidin-4-ylbut-3-enoic acid is C=C(CC(=O)O)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-ylbut-3-enoic acid?
The InChIKey is LDMMGPTXWGKHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h8,10H,1-6H2,(H,11,12).
What are the key properties of 3-piperidin-4-ylbut-3-enoic acid?
3-piperidin-4-ylbut-3-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-ylbut-3-enoic acid is sourced from PubChem (CID 117268302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).