2-piperidin-1-ium-1-ylethyl 2-methylbutanoate

C12H24NO2+ — CID 20697105

IUPAC2-piperidin-1-ium-1-ylethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC[NH+]1CCCCC1
InChIInChI=1S/C12H23NO2/c1-3-11(2)12(14)15-10-9-13-7-5-4-6-8-13/h11H,3-10H2,1-2H3/p+1
InChIKeyQUUYHQRDBOVPHL-UHFFFAOYSA-O
MW214.33 g/mol
LogP0.64
Rot. Bonds5

About 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate

2-piperidin-1-ium-1-ylethyl 2-methylbutanoate (PubChem CID 20697105) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 2-methylbutanoate
PubChem CID20697105
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name2-piperidin-1-ium-1-ylethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC[NH+]1CCCCC1
InChIInChI=1S/C12H23NO2/c1-3-11(2)12(14)15-10-9-13-7-5-4-6-8-13/h11H,3-10H2,1-2H3/p+1
InChIKeyQUUYHQRDBOVPHL-UHFFFAOYSA-O
XLogP0.64
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate (CID 20697105) is 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate is CCC(C)C(=O)OCC[NH+]1CCCCC1.
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate?
The InChIKey is QUUYHQRDBOVPHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO2/c1-3-11(2)12(14)15-10-9-13-7-5-4-6-8-13/h11H,3-10H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate?
2-piperidin-1-ium-1-ylethyl 2-methylbutanoate has a molecular weight of 214.33 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 2-methylbutanoate is sourced from PubChem (CID 20697105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).