(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate

C22H28NO3+ — CID 134089984

IUPAC(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)CCCC(COC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO3/c1-23(2)15-9-10-18(16-23)17-26-21(24)22(25,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,25H,9-10,15-17H2,1-2H3/q+1
InChIKeyIIGCVCJUVVEBJO-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.95
Rot. Bonds5

About (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate

(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 134089984) has the molecular formula C22H28NO3+ and a molecular weight of 354.47 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
PubChem CID134089984
Molecular FormulaC22H28NO3+
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)CCCC(COC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO3/c1-23(2)15-9-10-18(16-23)17-26-21(24)22(25,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,25H,9-10,15-17H2,1-2H3/q+1
InChIKeyIIGCVCJUVVEBJO-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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

cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
CID 23615823
[(2R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197989
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197990
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197997
[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197880

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate (CID 134089984) is (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate is C[N+]1(C)CCCC(COC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is IIGCVCJUVVEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO3/c1-23(2)15-9-10-18(16-23)17-26-21(24)22(25,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,25H,9-10,15-17H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate?
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 354.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 134089984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).