(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate

C25H32NO3+ — CID 25032027

IUPAC(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
SMILESCc1ccc(C(O)(C(=O)OCC2C3CCC2C[N+](C)(C)C3)c2ccccc2)cc1
InChIInChI=1S/C25H32NO3/c1-18-9-13-22(14-10-18)25(28,21-7-5-4-6-8-21)24(27)29-17-23-19-11-12-20(23)16-26(2,3)15-19/h4-10,13-14,19-20,23,28H,11-12,15-17H2,1-3H3/q+1
InChIKeyUFFBDSPABLWFDD-UHFFFAOYSA-N
MW394.53 g/mol
LogP3.51
Rot. Bonds5

About (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate

(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate (PubChem CID 25032027) has the molecular formula C25H32NO3+ and a molecular weight of 394.53 g/mol. Its IUPAC name is (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate.

Molecular Properties

Compound Name(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
PubChem CID25032027
Molecular FormulaC25H32NO3+
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
SMILESCc1ccc(C(O)(C(=O)OCC2C3CCC2C[N+](C)(C)C3)c2ccccc2)cc1
InChIInChI=1S/C25H32NO3/c1-18-9-13-22(14-10-18)25(28,21-7-5-4-6-8-21)24(27)29-17-23-19-11-12-20(23)16-26(2,3)15-19/h4-10,13-14,19-20,23,28H,11-12,15-17H2,1-3H3/q+1
InChIKeyUFFBDSPABLWFDD-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.51
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

3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
CID 23336653
2-hydroxy-N-[[3-methyl-3-[(4-methylphenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2,2-diphenylacetamide iodide
CID 25031465
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
The IUPAC name of (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate (CID 25032027) is (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate.
What is the SMILES notation for (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
The canonical SMILES for (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate is Cc1ccc(C(O)(C(=O)OCC2C3CCC2C[N+](C)(C)C3)c2ccccc2)cc1.
What is the InChIKey of (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
The InChIKey is UFFBDSPABLWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO3/c1-18-9-13-22(14-10-18)25(28,21-7-5-4-6-8-21)24(27)29-17-23-19-11-12-20(23)16-26(2,3)15-19/h4-10,13-14,19-20,23,28H,11-12,15-17H2,1-3H3/q+1.
What are the key properties of (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate has a molecular weight of 394.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate is sourced from PubChem (CID 25032027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).