3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate

C23H27NO3 — CID 68553182

IUPAC3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
SMILESCc1ccc(C(O)(C(=O)OCC2C3CCC2CNC3)c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-16-7-11-20(12-8-16)23(26,19-5-3-2-4-6-19)22(25)27-15-21-17-9-10-18(21)14-24-13-17/h2-8,11-12,17-18,21,24,26H,9-10,13-15H2,1H3
InChIKeyQQKSMXLURNZFLJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.02
Rot. Bonds5

About 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate

3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate (PubChem CID 68553182) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate.

Molecular Properties

Compound Name3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
PubChem CID68553182
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
SMILESCc1ccc(C(O)(C(=O)OCC2C3CCC2CNC3)c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-16-7-11-20(12-8-16)23(26,19-5-3-2-4-6-19)22(25)27-15-21-17-9-10-18(21)14-24-13-17/h2-8,11-12,17-18,21,24,26H,9-10,13-15H2,1H3
InChIKeyQQKSMXLURNZFLJ-UHFFFAOYSA-N
XLogP3.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate with MolForge

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Related Compounds

(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
CID 157100174
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
2-piperidin-4-ylpropan-2-yl 2-hydroxy-2,2-diphenylacetate
CID 155076034

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
The IUPAC name of 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate (CID 68553182) is 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate.
What is the SMILES notation for 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
The canonical SMILES for 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate is Cc1ccc(C(O)(C(=O)OCC2C3CCC2CNC3)c2ccccc2)cc1.
What is the InChIKey of 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
The InChIKey is QQKSMXLURNZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-7-11-20(12-8-16)23(26,19-5-3-2-4-6-19)22(25)27-15-21-17-9-10-18(21)14-24-13-17/h2-8,11-12,17-18,21,24,26H,9-10,13-15H2,1H3.
What are the key properties of 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate?
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate has a molecular weight of 365.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate is sourced from PubChem (CID 68553182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).