[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C22H25NO3 — CID 57391664

IUPAC[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20?,21?
InChIKeyCAELFFAMXVUOKR-WHSGIHJSSA-N
MW351.45 g/mol
LogP3.57
Rot. Bonds5

About [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 57391664) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID57391664
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20?,21?
InChIKeyCAELFFAMXVUOKR-WHSGIHJSSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 57391706
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
CID 176887706
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 15102359
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
CID 20838560

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 57391664) is [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate is O=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is CAELFFAMXVUOKR-WHSGIHJSSA-N. The full InChI is InChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20?,21?.
What are the key properties of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 351.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 57391664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).