[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate

C13H22NO2+ — CID 2057474

IUPAC[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
SMILESCC(=O)O[C@H](C)CC#CC[NH+]1CCCCC1
InChIInChI=1S/C13H21NO2/c1-12(16-13(2)15)8-4-7-11-14-9-5-3-6-10-14/h12H,3,5-6,8-11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyWZOIIPDVJDPOLC-GFCCVEGCSA-O
MW224.32 g/mol
LogP0.40
Rot. Bonds3

About [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate

[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate (PubChem CID 2057474) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
PubChem CID2057474
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
SMILESCC(=O)O[C@H](C)CC#CC[NH+]1CCCCC1
InChIInChI=1S/C13H21NO2/c1-12(16-13(2)15)8-4-7-11-14-9-5-3-6-10-14/h12H,3,5-6,8-11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyWZOIIPDVJDPOLC-GFCCVEGCSA-O
XLogP0.40
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride
CID 21233689
3-[(2S)-6-pyrrolidin-1-ium-1-ylhex-4-yn-2-yl]oxypropanenitrile
CID 2262382
5-acetyloxyhex-2-ynyl(diethyl)azanium
CID 3307810
[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 3305218
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
1-[1-[1-(2-methylpropoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 87296802
(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
CID 21233695
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
hept-4-yn-2-yl methyl carbonate
CID 139642735
3-piperidin-1-ium-1-ylpropyl acetate
CID 2272958

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate?
The IUPAC name of [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate (CID 2057474) is [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate.
What is the SMILES notation for [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate?
The canonical SMILES for [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate is CC(=O)O[C@H](C)CC#CC[NH+]1CCCCC1.
What is the InChIKey of [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate?
The InChIKey is WZOIIPDVJDPOLC-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H21NO2/c1-12(16-13(2)15)8-4-7-11-14-9-5-3-6-10-14/h12H,3,5-6,8-11H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate?
[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate has a molecular weight of 224.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate is sourced from PubChem (CID 2057474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).