[(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate

C22H25NO4S — CID 10501116

IUPAC[(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)C[C@H]1N2Cc1ccccc1
InChIInChI=1S/C22H25NO4S/c1-16(24)27-21-13-12-19-22(28(25,26)18-10-6-3-7-11-18)14-20(21)23(19)15-17-8-4-2-5-9-17/h2-11,19-22H,12-15H2,1H3/t19-,20-,21-,22+/m1/s1
InChIKeyCLYAIVPJGNOPIX-YSFYHYPLSA-N
MW399.51 g/mol
LogP3.20
Rot. Bonds5

About [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate

[(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 10501116) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID10501116
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)C[C@H]1N2Cc1ccccc1
InChIInChI=1S/C22H25NO4S/c1-16(24)27-21-13-12-19-22(28(25,26)18-10-6-3-7-11-18)14-20(21)23(19)15-17-8-4-2-5-9-17/h2-11,19-22H,12-15H2,1H3/t19-,20-,21-,22+/m1/s1
InChIKeyCLYAIVPJGNOPIX-YSFYHYPLSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate (CID 10501116) is [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2[C@@H](S(=O)(=O)c3ccccc3)C[C@H]1N2Cc1ccccc1.
What is the InChIKey of [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is CLYAIVPJGNOPIX-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16(24)27-21-13-12-19-22(28(25,26)18-10-6-3-7-11-18)14-20(21)23(19)15-17-8-4-2-5-9-17/h2-11,19-22H,12-15H2,1H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 399.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S)-6-(benzenesulfonyl)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 10501116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).