3-(4-methylpiperidin-1-ium-1-yl)propanoate

C9H17NO2 — CID 6965416

IUPAC3-(4-methylpiperidin-1-ium-1-yl)propanoate
SMILESCC1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C9H17NO2/c1-8-2-5-10(6-3-8)7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyBHNUKMSGOXLYAO-UHFFFAOYSA-N
MW171.24 g/mol
LogP-1.56
Rot. Bonds3

About 3-(4-methylpiperidin-1-ium-1-yl)propanoate

3-(4-methylpiperidin-1-ium-1-yl)propanoate (PubChem CID 6965416) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-ium-1-yl)propanoate
PubChem CID6965416
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(4-methylpiperidin-1-ium-1-yl)propanoate
SMILESCC1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C9H17NO2/c1-8-2-5-10(6-3-8)7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyBHNUKMSGOXLYAO-UHFFFAOYSA-N
XLogP-1.56
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 3-(4-(aminomethyl)piperidin-1-yl)propanoate dihydrochloride
CID 122164250
1-Piperidinepropanoic acid, alpha-methyl-, methyl ester, hydrochloride
CID 177843089
Fluoro 3-(4-methylpiperidin-1-yl)propanoate
CID 142440797
CID 4608507
CID 4608507
3,3,3-Trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid
CID 103246404
2-[[(1-Ethylpiperidin-4-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 113793355
3,3,3-Trifluoro-2-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]propanoic acid
CID 113796151
Methyl 3-piperidin-1-ium-1-ylpropanoate
CID 5151976
2-Methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride
CID 44666541
1-Propan-2-ylpiperidin-1-ium-4-carboxylate
CID 8041788
Methyl 3-(4-methylpiperidin-1-yl)propanoate
CID 16457129
Methyl 4-ethyl-1-piperidinepropanoate
CID 23381166

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-ium-1-yl)propanoate?
The IUPAC name of 3-(4-methylpiperidin-1-ium-1-yl)propanoate (CID 6965416) is 3-(4-methylpiperidin-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-methylpiperidin-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-methylpiperidin-1-ium-1-yl)propanoate is CC1CC[NH+](CCC(=O)[O-])CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-ium-1-yl)propanoate?
The InChIKey is BHNUKMSGOXLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8-2-5-10(6-3-8)7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-methylpiperidin-1-ium-1-yl)propanoate?
3-(4-methylpiperidin-1-ium-1-yl)propanoate has a molecular weight of 171.24 g/mol, XLogP of -1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-ium-1-yl)propanoate is sourced from PubChem (CID 6965416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).