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

C22H23NO4 — CID 162912053

IUPAC[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C22H23NO4/c1-23-17-12-18(26-21(24)15-8-4-2-5-9-15)14-19(23)20(13-17)27-22(25)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyJRPXXGFURWDPJS-YSTOQKLRSA-N
MW365.43 g/mol
LogP3.30
Rot. Bonds4

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

[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 162912053) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID162912053
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C22H23NO4/c1-23-17-12-18(26-21(24)15-8-4-2-5-9-15)14-19(23)20(13-17)27-22(25)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyJRPXXGFURWDPJS-YSTOQKLRSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 162912053) is [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is CN1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is JRPXXGFURWDPJS-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H23NO4/c1-23-17-12-18(26-21(24)15-8-4-2-5-9-15)14-19(23)20(13-17)27-22(25)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 162912053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).