4-piperidin-1-ium-1-ylbutanoate

C9H17NO2 — CID 6994587

IUPAC4-piperidin-1-ium-1-ylbutanoate
SMILESO=C([O-])CCC[NH+]1CCCCC1
InChIInChI=1S/C9H17NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-8H2,(H,11,12)
InChIKeyBGAVZPPPWLEAKZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP-1.41
Rot. Bonds4

About 4-piperidin-1-ium-1-ylbutanoate

4-piperidin-1-ium-1-ylbutanoate (PubChem CID 6994587) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name4-piperidin-1-ium-1-ylbutanoate
PubChem CID6994587
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-piperidin-1-ium-1-ylbutanoate
SMILESO=C([O-])CCC[NH+]1CCCCC1
InChIInChI=1S/C9H17NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-8H2,(H,11,12)
InChIKeyBGAVZPPPWLEAKZ-UHFFFAOYSA-N
XLogP-1.41
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Piperidin-1-ium-4-carboxylate
CID 6931652
Methyl 4-(2-methylpiperidin-1-yl)butanoate--hydrogen chloride (1/1)
CID 44855
CID 4608507
CID 4608507
4-(1-Methylpiperidin-1-ium-1-yl)butanoate
CID 21578857
1-Methylpiperidin-1-ium-4-carboxylate
CID 7019007
1-Propan-2-ylpiperidin-1-ium-4-carboxylate
CID 8041788
Methyl 4-[methyl(piperidin-4-yl)amino]butanoate
CID 20735419
Isonipecotate
CID 22468532
1-Propylpiperidin-1-ium-4-carboxylate
CID 26667114
1-Ethylpiperidin-1-ium-4-carboxylate
CID 27440252
4-(4-Methylpiperazin-1-ium-1-yl)butanoate
CID 28405378
5-Piperidin-1-ium-1-ylpentanoate
CID 28972333

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of 4-piperidin-1-ium-1-ylbutanoate (CID 6994587) is 4-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for 4-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for 4-piperidin-1-ium-1-ylbutanoate is O=C([O-])CCC[NH+]1CCCCC1.
What is the InChIKey of 4-piperidin-1-ium-1-ylbutanoate?
The InChIKey is BGAVZPPPWLEAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-8H2,(H,11,12).
What are the key properties of 4-piperidin-1-ium-1-ylbutanoate?
4-piperidin-1-ium-1-ylbutanoate has a molecular weight of 171.24 g/mol, XLogP of -1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 6994587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).