[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate

C22H25NO3 — CID 91597352

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate
SMILESCc1ccccc1C(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1O
InChIInChI=1S/C22H25NO3/c1-15-6-2-3-7-17(15)21(18-8-4-5-9-19(18)24)22(25)26-20-14-23-12-10-16(20)11-13-23/h2-9,16,20-21,24H,10-14H2,1H3/t20-,21?/m0/s1
InChIKeyPGWRPYIVQROCDI-BGERDNNASA-N
MW351.45 g/mol
LogP3.47
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate (PubChem CID 91597352) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate
PubChem CID91597352
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate
SMILESCc1ccccc1C(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1O
InChIInChI=1S/C22H25NO3/c1-15-6-2-3-7-17(15)21(18-8-4-5-9-19(18)24)22(25)26-20-14-23-12-10-16(20)11-13-23/h2-9,16,20-21,24H,10-14H2,1H3/t20-,21?/m0/s1
InChIKeyPGWRPYIVQROCDI-BGERDNNASA-N
XLogP3.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate (CID 91597352) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate is Cc1ccccc1C(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1O.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate?
The InChIKey is PGWRPYIVQROCDI-BGERDNNASA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-6-2-3-7-17(15)21(18-8-4-5-9-19(18)24)22(25)26-20-14-23-12-10-16(20)11-13-23/h2-9,16,20-21,24H,10-14H2,1H3/t20-,21?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate has a molecular weight of 351.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate is sourced from PubChem (CID 91597352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).