[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate

C16H24NO2+ — CID 7453243

IUPAC[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
SMILESCC[C@H]1C[NH+](C)CC[C@]1(OC(C)=O)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-14-12-17(3)11-10-16(14,19-13(2)18)15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/p+1/t14-,16+/m0/s1
InChIKeyLOWQPSFXEWFNSB-GOEBONIOSA-O
MW262.37 g/mol
LogP1.39
Rot. Bonds3

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

[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate (PubChem CID 7453243) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
PubChem CID7453243
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
SMILESCC[C@H]1C[NH+](C)CC[C@]1(OC(C)=O)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-14-12-17(3)11-10-16(14,19-13(2)18)15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/p+1/t14-,16+/m0/s1
InChIKeyLOWQPSFXEWFNSB-GOEBONIOSA-O
XLogP1.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
(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
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 54763763
[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
(3S,4S)-1-methanidyl-4-methoxy-4-phenylpiperidin-1-ium-3-ol
CID 59830047
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate?
The IUPAC name of [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate (CID 7453243) is [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate.
What is the SMILES notation for [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate?
The canonical SMILES for [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate is CC[C@H]1C[NH+](C)CC[C@]1(OC(C)=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate?
The InChIKey is LOWQPSFXEWFNSB-GOEBONIOSA-O. The full InChI is InChI=1S/C16H23NO2/c1-4-14-12-17(3)11-10-16(14,19-13(2)18)15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/p+1/t14-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate?
[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate has a molecular weight of 262.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate is sourced from PubChem (CID 7453243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).