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

C22H25NO5 — CID 57391706

IUPAC[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIInChI=1S/C22H25NO5/c24-18-8-15(9-19(25)12-18)21(26)13-23-16-6-7-17(23)11-20(10-16)28-22(27)14-4-2-1-3-5-14/h1-5,8-9,12,16-17,20-21,24-26H,6-7,10-11,13H2/t16-,17+,20?,21?
InChIKeyNVMXPYIQUOIQFV-AGXSTUJCSA-N
MW383.44 g/mol
LogP2.98
Rot. Bonds5

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

[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 57391706) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID57391706
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIInChI=1S/C22H25NO5/c24-18-8-15(9-19(25)12-18)21(26)13-23-16-6-7-17(23)11-20(10-16)28-22(27)14-4-2-1-3-5-14/h1-5,8-9,12,16-17,20-21,24-26H,6-7,10-11,13H2/t16-,17+,20?,21?
InChIKeyNVMXPYIQUOIQFV-AGXSTUJCSA-N
XLogP2.98
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 57391706) is [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate is O=C(OC1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1.
What is the InChIKey of [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is NVMXPYIQUOIQFV-AGXSTUJCSA-N. The full InChI is InChI=1S/C22H25NO5/c24-18-8-15(9-19(25)12-18)21(26)13-23-16-6-7-17(23)11-20(10-16)28-22(27)14-4-2-1-3-5-14/h1-5,8-9,12,16-17,20-21,24-26H,6-7,10-11,13H2/t16-,17+,20?,21?.
What are the key properties of [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 383.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 57391706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).