[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate

C15H22NO2+ — CID 6945885

IUPAC[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
SMILESC[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1
InChIInChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/t11-,13-/m0/s1
InChIKeyZYHGIAPHLSTGMX-AAEUAGOBSA-O
MW248.35 g/mol
LogP1.74
Rot. Bonds2

About [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate

[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate (PubChem CID 6945885) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
PubChem CID6945885
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Name[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
SMILESC[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1
InChIInChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/t11-,13-/m0/s1
InChIKeyZYHGIAPHLSTGMX-AAEUAGOBSA-O
XLogP1.74
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
CID 130476048
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
(4-methoxycyclohexyl) benzoate
CID 101493670
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
CID 11160510
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329
[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 22182242

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate?
The IUPAC name of [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate (CID 6945885) is [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate.
What is the SMILES notation for [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate?
The canonical SMILES for [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate is C[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1.
What is the InChIKey of [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate?
The InChIKey is ZYHGIAPHLSTGMX-AAEUAGOBSA-O. The full InChI is InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/t11-,13-/m0/s1.
What are the key properties of [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate?
[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate has a molecular weight of 248.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate is sourced from PubChem (CID 6945885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).