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

C22H25NO3 — CID 57398597

IUPAC[(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-20-8-4-5-16(13-20)11-12-23-18-9-10-19(23)15-21(14-18)26-22(25)17-6-2-1-3-7-17/h1-8,13,18-19,21,24H,9-12,14-15H2/t18-,19+,21?
InChIKeyNNGQTBXHBXQGOX-PMSBKCLSSA-N
MW351.45 g/mol
LogP3.79
Rot. Bonds5

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

[(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 57398597) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID57398597
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-20-8-4-5-16(13-20)11-12-23-18-9-10-19(23)15-21(14-18)26-22(25)17-6-2-1-3-7-17/h1-8,13,18-19,21,24H,9-12,14-15H2/t18-,19+,21?
InChIKeyNNGQTBXHBXQGOX-PMSBKCLSSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 57398597) is [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate is O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1.
What is the InChIKey of [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is NNGQTBXHBXQGOX-PMSBKCLSSA-N. The full InChI is InChI=1S/C22H25NO3/c24-20-8-4-5-16(13-20)11-12-23-18-9-10-19(23)15-21(14-18)26-22(25)17-6-2-1-3-7-17/h1-8,13,18-19,21,24H,9-12,14-15H2/t18-,19+,21?.
What are the key properties of [(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-[2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 351.45 g/mol, XLogP of 3.79, 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-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 57398597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).