[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate

C16H24NO2+ — CID 7065841

IUPAC[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
SMILESCC(=O)O[C@]1(c2ccccc2)CC[NH+](C)[C@H](C)[C@@H]1C
InChIInChI=1S/C16H23NO2/c1-12-13(2)17(4)11-10-16(12,19-14(3)18)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3/p+1/t12-,13+,16+/m0/s1
InChIKeyZFXYARLZVYNJJD-WOSRLPQWSA-O
MW262.37 g/mol
LogP1.39
Rot. Bonds2

About [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate

[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate (PubChem CID 7065841) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
PubChem CID7065841
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
SMILESCC(=O)O[C@]1(c2ccccc2)CC[NH+](C)[C@H](C)[C@@H]1C
InChIInChI=1S/C16H23NO2/c1-12-13(2)17(4)11-10-16(12,19-14(3)18)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3/p+1/t12-,13+,16+/m0/s1
InChIKeyZFXYARLZVYNJJD-WOSRLPQWSA-O
XLogP1.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate with MolForge

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Related Compounds

[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7453243
(1-phenylcyclopropyl) acetate
CID 121216912
[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate
CID 6543773
[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 54763763
N-[(2R,3S,4R)-1,3-dimethyl-2,4-diphenylpiperidin-1-ium-4-yl]acetamide
CID 6935587
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780
(2R,3R,4R)-1,3-dimethyl-2,4-diphenylpiperidin-1-ium-4-ol
CID 7071803
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate?
The IUPAC name of [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate (CID 7065841) is [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate is CC(=O)O[C@]1(c2ccccc2)CC[NH+](C)[C@H](C)[C@@H]1C.
What is the InChIKey of [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate?
The InChIKey is ZFXYARLZVYNJJD-WOSRLPQWSA-O. The full InChI is InChI=1S/C16H23NO2/c1-12-13(2)17(4)11-10-16(12,19-14(3)18)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3/p+1/t12-,13+,16+/m0/s1.
What are the key properties of [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate?
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate has a molecular weight of 262.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate is sourced from PubChem (CID 7065841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).