4-piperidin-1-ylbut-2-ynoic acid

C9H13NO2 — CID 578964

IUPAC4-piperidin-1-ylbut-2-ynoic acid
SMILESO=C(O)C#CCN1CCCCC1
InChIInChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)
InChIKeyITGDMPWPIYDICY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.56
Rot. Bonds1

About 4-piperidin-1-ylbut-2-ynoic acid

4-piperidin-1-ylbut-2-ynoic acid (PubChem CID 578964) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-piperidin-1-ylbut-2-ynoic acid.

Molecular Properties

Compound Name4-piperidin-1-ylbut-2-ynoic acid
PubChem CID578964
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-piperidin-1-ylbut-2-ynoic acid
SMILESO=C(O)C#CCN1CCCCC1
InChIInChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)
InChIKeyITGDMPWPIYDICY-UHFFFAOYSA-N
XLogP0.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylbut-2-ynoic acid?
The IUPAC name of 4-piperidin-1-ylbut-2-ynoic acid (CID 578964) is 4-piperidin-1-ylbut-2-ynoic acid.
What is the SMILES notation for 4-piperidin-1-ylbut-2-ynoic acid?
The canonical SMILES for 4-piperidin-1-ylbut-2-ynoic acid is O=C(O)C#CCN1CCCCC1.
What is the InChIKey of 4-piperidin-1-ylbut-2-ynoic acid?
The InChIKey is ITGDMPWPIYDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12).
What are the key properties of 4-piperidin-1-ylbut-2-ynoic acid?
4-piperidin-1-ylbut-2-ynoic acid has a molecular weight of 167.21 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ylbut-2-ynoic acid is sourced from PubChem (CID 578964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).