[(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

C22H23NO5 — CID 163183687

IUPAC[(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@@H]2CC(O)C[C@H]1[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-23-17-12-16(24)13-18(23)20(28-22(26)15-10-6-3-7-11-15)19(17)27-21(25)14-8-4-2-5-9-14/h2-11,16-20,24H,12-13H2,1H3/t16?,17-,18+,19-,20+
InChIKeyTUAVZUJSANFKAU-WRPLRSBHSA-N
MW381.43 g/mol
LogP2.27
Rot. Bonds4

About [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

[(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 163183687) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID163183687
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@@H]2CC(O)C[C@H]1[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-23-17-12-16(24)13-18(23)20(28-22(26)15-10-6-3-7-11-15)19(17)27-21(25)14-8-4-2-5-9-14/h2-11,16-20,24H,12-13H2,1H3/t16?,17-,18+,19-,20+
InChIKeyTUAVZUJSANFKAU-WRPLRSBHSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 163183687) is [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is CN1[C@@H]2CC(O)C[C@H]1[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is TUAVZUJSANFKAU-WRPLRSBHSA-N. The full InChI is InChI=1S/C22H23NO5/c1-23-17-12-16(24)13-18(23)20(28-22(26)15-10-6-3-7-11-15)19(17)27-21(25)14-8-4-2-5-9-14/h2-11,16-20,24H,12-13H2,1H3/t16?,17-,18+,19-,20+.
What are the key properties of [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,7S)-7-benzoyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 163183687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).