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

C22H25NO4 — CID 57393442

IUPAC[(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIInChI=1S/C22H25NO4/c24-19-8-4-7-16(11-19)21(25)14-23-17-9-10-18(23)13-20(12-17)27-22(26)15-5-2-1-3-6-15/h1-8,11,17-18,20-21,24-25H,9-10,12-14H2/t17-,18+,20?,21?
InChIKeyHNKCQIBPNBWSJP-FWGXRIOKSA-N
MW367.45 g/mol
LogP3.28
Rot. Bonds5

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

[(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 57393442) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID57393442
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIInChI=1S/C22H25NO4/c24-19-8-4-7-16(11-19)21(25)14-23-17-9-10-18(23)13-20(12-17)27-22(26)15-5-2-1-3-6-15/h1-8,11,17-18,20-21,24-25H,9-10,12-14H2/t17-,18+,20?,21?
InChIKeyHNKCQIBPNBWSJP-FWGXRIOKSA-N
XLogP3.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 57393442) is [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate is O=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1.
What is the InChIKey of [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is HNKCQIBPNBWSJP-FWGXRIOKSA-N. The full InChI is InChI=1S/C22H25NO4/c24-19-8-4-7-16(11-19)21(25)14-23-17-9-10-18(23)13-20(12-17)27-22(26)15-5-2-1-3-6-15/h1-8,11,17-18,20-21,24-25H,9-10,12-14H2/t17-,18+,20?,21?.
What are the key properties of [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 57393442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).