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

C14H17NO2 — CID 11458897

IUPAC[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13?
InChIKeyAZHSHGVBEAPALY-FUNVUKJBSA-N
MW231.30 g/mol
LogP2.13
Rot. Bonds2

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

[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 11458897) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID11458897
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13?
InChIKeyAZHSHGVBEAPALY-FUNVUKJBSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 11458897) is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate is O=C(OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1.
What is the InChIKey of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is AZHSHGVBEAPALY-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13?.
What are the key properties of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 231.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 11458897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).