4-piperidin-1-ium-4-ylbutanoic acid

C9H18NO2+ — CID 153446127

IUPAC4-piperidin-1-ium-4-ylbutanoic acid
SMILESO=C(O)CCCC1CC[NH2+]CC1
InChIInChI=1S/C9H17NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h8,10H,1-7H2,(H,11,12)/p+1
InChIKeyMSTPNVITZIFFEK-UHFFFAOYSA-O
MW172.25 g/mol
LogP0.21
Rot. Bonds4

About 4-piperidin-1-ium-4-ylbutanoic acid

4-piperidin-1-ium-4-ylbutanoic acid (PubChem CID 153446127) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-piperidin-1-ium-4-ylbutanoic acid.

Molecular Properties

Compound Name4-piperidin-1-ium-4-ylbutanoic acid
PubChem CID153446127
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name4-piperidin-1-ium-4-ylbutanoic acid
SMILESO=C(O)CCCC1CC[NH2+]CC1
InChIInChI=1S/C9H17NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h8,10H,1-7H2,(H,11,12)/p+1
InChIKeyMSTPNVITZIFFEK-UHFFFAOYSA-O
XLogP0.21
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
3-piperidin-1-ium-4-ylpropan-1-ol
CID 7544928
8-cyclobutyloctanoic acid
CID 72551210
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
CID 67111658
molecular hydrogen;4-[1-(oxomethyl)piperidin-4-yl]butanoic acid;tungsten
CID 157367421
3-(4-cyclohexylbutanoylamino)propanoic acid
CID 43241269

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ium-4-ylbutanoic acid?
The IUPAC name of 4-piperidin-1-ium-4-ylbutanoic acid (CID 153446127) is 4-piperidin-1-ium-4-ylbutanoic acid.
What is the SMILES notation for 4-piperidin-1-ium-4-ylbutanoic acid?
The canonical SMILES for 4-piperidin-1-ium-4-ylbutanoic acid is O=C(O)CCCC1CC[NH2+]CC1.
What is the InChIKey of 4-piperidin-1-ium-4-ylbutanoic acid?
The InChIKey is MSTPNVITZIFFEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h8,10H,1-7H2,(H,11,12)/p+1.
What are the key properties of 4-piperidin-1-ium-4-ylbutanoic acid?
4-piperidin-1-ium-4-ylbutanoic acid has a molecular weight of 172.25 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ium-4-ylbutanoic acid is sourced from PubChem (CID 153446127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).