2-piperidin-1-ium-4-ylpropan-2-yl butanoate

C12H24NO2+ — CID 167316100

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C12H23NO2/c1-4-5-11(14)15-12(2,3)10-6-8-13-9-7-10/h10,13H,4-9H2,1-3H3/p+1
InChIKeyZVGBHEDTPMKDEZ-UHFFFAOYSA-O
MW214.33 g/mol
LogP1.08
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl butanoate

2-piperidin-1-ium-4-ylpropan-2-yl butanoate (PubChem CID 167316100) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl butanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl butanoate
PubChem CID167316100
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C12H23NO2/c1-4-5-11(14)15-12(2,3)10-6-8-13-9-7-10/h10,13H,4-9H2,1-3H3/p+1
InChIKeyZVGBHEDTPMKDEZ-UHFFFAOYSA-O
XLogP1.08
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
CID 167315647
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442
2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate
CID 167316266
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl butanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl butanoate (CID 167316100) is 2-piperidin-1-ium-4-ylpropan-2-yl butanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl butanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl butanoate is CCCC(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl butanoate?
The InChIKey is ZVGBHEDTPMKDEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO2/c1-4-5-11(14)15-12(2,3)10-6-8-13-9-7-10/h10,13H,4-9H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl butanoate?
2-piperidin-1-ium-4-ylpropan-2-yl butanoate has a molecular weight of 214.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl butanoate is sourced from PubChem (CID 167316100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).