(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate

C26H33NO7 — CID 68539595

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
SMILESCOc1ccc(C(O)(C(=O)OC2CC3CCC(C2)N3C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H33NO7/c1-27-18-8-9-19(27)15-20(14-18)34-25(28)26(29,16-6-10-21(30-2)23(12-16)32-4)17-7-11-22(31-3)24(13-17)33-5/h6-7,10-13,18-20,29H,8-9,14-15H2,1-5H3
InChIKeyPWYSRCUYQFNTRS-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.13
Rot. Bonds8

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate (PubChem CID 68539595) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
PubChem CID68539595
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
SMILESCOc1ccc(C(O)(C(=O)OC2CC3CCC(C2)N3C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H33NO7/c1-27-18-8-9-19(27)15-20(14-18)34-25(28)26(29,16-6-10-21(30-2)23(12-16)32-4)17-7-11-22(31-3)24(13-17)33-5/h6-7,10-13,18-20,29H,8-9,14-15H2,1-5H3
InChIKeyPWYSRCUYQFNTRS-UHFFFAOYSA-N
XLogP3.13
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate with MolForge

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 20756858
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate
CID 155040367
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
1-cyclobutyl-2-(3,4-dimethoxyphenyl)propan-2-ol
CID 113490189
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
CID 24834803
2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
1-cyclohexyl-1-(3,4-dimethoxyphenyl)ethanol
CID 114794874
(3,4-dimethoxyphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 115998021

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate (CID 68539595) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate is COc1ccc(C(O)(C(=O)OC2CC3CCC(C2)N3C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
The InChIKey is PWYSRCUYQFNTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7/c1-27-18-8-9-19(27)15-20(14-18)34-25(28)26(29,16-6-10-21(30-2)23(12-16)32-4)17-7-11-22(31-3)24(13-17)33-5/h6-7,10-13,18-20,29H,8-9,14-15H2,1-5H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate has a molecular weight of 471.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 68539595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).