[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate

C27H27NO2 — CID 10572904

IUPAC[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate
SMILESO=C(O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO2/c29-27(23-14-8-3-9-15-23)30-26-22-16-18-28(19-17-22)25(26)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-26H,16-19H2/t25-,26-/m0/s1
InChIKeyJMCHMBYLNMYYFC-UIOOFZCWSA-N
MW397.52 g/mol
LogP5.14
Rot. Bonds5

About [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate

[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate (PubChem CID 10572904) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate
PubChem CID10572904
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate
SMILESO=C(O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO2/c29-27(23-14-8-3-9-15-23)30-26-22-16-18-28(19-17-22)25(26)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-26H,16-19H2/t25-,26-/m0/s1
InChIKeyJMCHMBYLNMYYFC-UIOOFZCWSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate?
The IUPAC name of [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate (CID 10572904) is [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate?
The canonical SMILES for [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate is O=C(O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate?
The InChIKey is JMCHMBYLNMYYFC-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27NO2/c29-27(23-14-8-3-9-15-23)30-26-22-16-18-28(19-17-22)25(26)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-26H,16-19H2/t25-,26-/m0/s1.
What are the key properties of [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate?
[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] benzoate is sourced from PubChem (CID 10572904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).