3-piperidin-1-ium-1-ylpropanoic acid chloride

C8H16ClNO2 — CID 517462

IUPAC3-piperidin-1-ium-1-ylpropanoic acid chloride
SMILESO=C(O)CC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C8H15NO2.ClH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H2,(H,10,11);1H
InChIKeyZBTNZXCCWPOONU-UHFFFAOYSA-N
MW193.67 g/mol
LogP-3.47
Rot. Bonds3

About 3-piperidin-1-ium-1-ylpropanoic acid chloride

3-piperidin-1-ium-1-ylpropanoic acid chloride (PubChem CID 517462) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylpropanoic acid chloride.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylpropanoic acid chloride
PubChem CID517462
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name3-piperidin-1-ium-1-ylpropanoic acid chloride
SMILESO=C(O)CC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C8H15NO2.ClH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H2,(H,10,11);1H
InChIKeyZBTNZXCCWPOONU-UHFFFAOYSA-N
XLogP-3.47
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-ylpropanoic acid chloride?
The IUPAC name of 3-piperidin-1-ium-1-ylpropanoic acid chloride (CID 517462) is 3-piperidin-1-ium-1-ylpropanoic acid chloride.
What is the SMILES notation for 3-piperidin-1-ium-1-ylpropanoic acid chloride?
The canonical SMILES for 3-piperidin-1-ium-1-ylpropanoic acid chloride is O=C(O)CC[NH+]1CCCCC1.[Cl-].
What is the InChIKey of 3-piperidin-1-ium-1-ylpropanoic acid chloride?
The InChIKey is ZBTNZXCCWPOONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H2,(H,10,11);1H.
What are the key properties of 3-piperidin-1-ium-1-ylpropanoic acid chloride?
3-piperidin-1-ium-1-ylpropanoic acid chloride has a molecular weight of 193.67 g/mol, XLogP of -3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-ylpropanoic acid chloride is sourced from PubChem (CID 517462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).