methyl 3-piperidin-1-ium-1-ylpropanoate

C9H18NO2+ — CID 5151976

IUPACmethyl 3-piperidin-1-ium-1-ylpropanoate
SMILESCOC(=O)CC[NH+]1CCCCC1
InChIInChI=1S/C9H17NO2/c1-12-9(11)5-8-10-6-3-2-4-7-10/h2-8H2,1H3/p+1
InChIKeyANAJGIRVGQSWEN-UHFFFAOYSA-O
MW172.25 g/mol
LogP-0.38
Rot. Bonds3

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

methyl 3-piperidin-1-ium-1-ylpropanoate (PubChem CID 5151976) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is methyl 3-piperidin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-piperidin-1-ium-1-ylpropanoate
PubChem CID5151976
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Namemethyl 3-piperidin-1-ium-1-ylpropanoate
SMILESCOC(=O)CC[NH+]1CCCCC1
InChIInChI=1S/C9H17NO2/c1-12-9(11)5-8-10-6-3-2-4-7-10/h2-8H2,1H3/p+1
InChIKeyANAJGIRVGQSWEN-UHFFFAOYSA-O
XLogP-0.38
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-1-ium-1-ylpropanoate?
The IUPAC name of methyl 3-piperidin-1-ium-1-ylpropanoate (CID 5151976) is methyl 3-piperidin-1-ium-1-ylpropanoate.
What is the SMILES notation for methyl 3-piperidin-1-ium-1-ylpropanoate?
The canonical SMILES for methyl 3-piperidin-1-ium-1-ylpropanoate is COC(=O)CC[NH+]1CCCCC1.
What is the InChIKey of methyl 3-piperidin-1-ium-1-ylpropanoate?
The InChIKey is ANAJGIRVGQSWEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-12-9(11)5-8-10-6-3-2-4-7-10/h2-8H2,1H3/p+1.
What are the key properties of methyl 3-piperidin-1-ium-1-ylpropanoate?
methyl 3-piperidin-1-ium-1-ylpropanoate has a molecular weight of 172.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-1-ium-1-ylpropanoate is sourced from PubChem (CID 5151976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).