[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate

C22H25NO2 — CID 175622049

IUPAC[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@]2(c3ccccc3)CN3CCCC[C@@H]32)cc1
InChIInChI=1S/C22H25NO2/c1-17-10-12-18(13-11-17)15-21(24)25-22(19-7-3-2-4-8-19)16-23-14-6-5-9-20(22)23/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-,22+/m1/s1
InChIKeyLYAQBGTXBVJTIM-IRLDBZIGSA-N
MW335.45 g/mol
LogP3.84
Rot. Bonds4

About [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate

[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate (PubChem CID 175622049) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate
PubChem CID175622049
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@]2(c3ccccc3)CN3CCCC[C@@H]32)cc1
InChIInChI=1S/C22H25NO2/c1-17-10-12-18(13-11-17)15-21(24)25-22(19-7-3-2-4-8-19)16-23-14-6-5-9-20(22)23/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-,22+/m1/s1
InChIKeyLYAQBGTXBVJTIM-IRLDBZIGSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate?
The IUPAC name of [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate (CID 175622049) is [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)O[C@]2(c3ccccc3)CN3CCCC[C@@H]32)cc1.
What is the InChIKey of [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate?
The InChIKey is LYAQBGTXBVJTIM-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H25NO2/c1-17-10-12-18(13-11-17)15-21(24)25-22(19-7-3-2-4-8-19)16-23-14-6-5-9-20(22)23/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-,22+/m1/s1.
What are the key properties of [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate?
[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate has a molecular weight of 335.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 175622049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).