[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

C22H28NO3+ — CID 76971740

IUPAC[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCC[N@@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23+/m1/s1
InChIKeyWPUKUEMZZRVAKZ-OFNKIYASSA-N
MW354.47 g/mol
LogP3.09
Rot. Bonds5

About [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 76971740) has the molecular formula C22H28NO3+ and a molecular weight of 354.47 g/mol. Its IUPAC name is [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID76971740
Molecular FormulaC22H28NO3+
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCC[N@@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23+/m1/s1
InChIKeyWPUKUEMZZRVAKZ-OFNKIYASSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902428
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73070176
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11697800
[(3S)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 89412333
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 76971740) is [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is CC[N@@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is WPUKUEMZZRVAKZ-OFNKIYASSA-N. The full InChI is InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23+/m1/s1.
What are the key properties of [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 354.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 76971740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).