3-piperidin-1-ium-1-ylpropanoate

C8H15NO2 — CID 4608507

IUPAC3-piperidin-1-ium-1-ylpropanoate
SMILESO=C([O-])CC[NH+]1CCCCC1
InChIInChI=1S/C8H15NO2/c10-8(11)4-7-9-5-2-1-3-6-9/h1-7H2,(H,10,11)
InChIKeyLPDGWMLCUHULJF-UHFFFAOYSA-N
MW157.21 g/mol
LogP-1.80
Rot. Bonds3

About 3-piperidin-1-ium-1-ylpropanoate

3-piperidin-1-ium-1-ylpropanoate (PubChem CID 4608507) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylpropanoate
PubChem CID4608507
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-piperidin-1-ium-1-ylpropanoate
SMILESO=C([O-])CC[NH+]1CCCCC1
InChIInChI=1S/C8H15NO2/c10-8(11)4-7-9-5-2-1-3-6-9/h1-7H2,(H,10,11)
InChIKeyLPDGWMLCUHULJF-UHFFFAOYSA-N
XLogP-1.80
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Piperidinium acetate
CID 3014295
1-Piperidinepropanoic acid, alpha-methyl-, methyl ester, hydrochloride
CID 177843089
1-Piperidinepropionic acid, hydrochloride
CID 517462
3-(4-Methylpiperidin-1-ium-1-yl)propanoate
CID 6965416
Methyl 3-piperidin-1-ium-1-ylpropanoate
CID 5151976
4-Piperidin-1-ium-1-ylbutanoate
CID 6994587
3-(Pentylazaniumyl)propanoate
CID 28830293
3-[(1-Methylpiperidin-4-yl)azaniumyl]propanoate
CID 29020537
3-[Methyl(pentyl)azaniumyl]propanoate
CID 29933558
2,2-Dimethyl-3-piperidin-1-ium-1-ylpropanoate
CID 42232759
3-(4-Oxopiperidin-1-ium-1-yl)propanoate
CID 42233131
2,2-Dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate
CID 42306846

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-ylpropanoate?
The IUPAC name of 3-piperidin-1-ium-1-ylpropanoate (CID 4608507) is 3-piperidin-1-ium-1-ylpropanoate.
What is the SMILES notation for 3-piperidin-1-ium-1-ylpropanoate?
The canonical SMILES for 3-piperidin-1-ium-1-ylpropanoate is O=C([O-])CC[NH+]1CCCCC1.
What is the InChIKey of 3-piperidin-1-ium-1-ylpropanoate?
The InChIKey is LPDGWMLCUHULJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-8(11)4-7-9-5-2-1-3-6-9/h1-7H2,(H,10,11).
What are the key properties of 3-piperidin-1-ium-1-ylpropanoate?
3-piperidin-1-ium-1-ylpropanoate has a molecular weight of 157.21 g/mol, XLogP of -1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-ylpropanoate is sourced from PubChem (CID 4608507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).