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

C16H21NO2 — CID 10539224

IUPAC[(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-12(18)19-16-10-8-14-7-9-15(16)17(14)11-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeyJXSFQSBSFYRQHT-ARFHVFGLSA-N
MW259.35 g/mol
LogP2.75
Rot. Bonds3

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

[(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 10539224) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID10539224
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-12(18)19-16-10-8-14-7-9-15(16)17(14)11-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeyJXSFQSBSFYRQHT-ARFHVFGLSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate (CID 10539224) is [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2CC[C@H]1N2Cc1ccccc1.
What is the InChIKey of [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is JXSFQSBSFYRQHT-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(18)19-16-10-8-14-7-9-15(16)17(14)11-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 259.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 10539224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).