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

C14H17NO2 — CID 10728231

IUPAC[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESO=C(O[C@H]1C[C@@H]2CCC[C@H]1N2)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(10-5-2-1-3-6-10)17-13-9-11-7-4-8-12(13)15-11/h1-3,5-6,11-13,15H,4,7-9H2/t11-,12+,13-/m0/s1
InChIKeyAKLGENRCHBXEKW-XQQFMLRXSA-N
MW231.29 g/mol
LogP2.13
Rot. Bonds2

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

[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 10728231) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID10728231
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESO=C(O[C@H]1C[C@@H]2CCC[C@H]1N2)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(10-5-2-1-3-6-10)17-13-9-11-7-4-8-12(13)15-11/h1-3,5-6,11-13,15H,4,7-9H2/t11-,12+,13-/m0/s1
InChIKeyAKLGENRCHBXEKW-XQQFMLRXSA-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 ≤ 500231.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 10728231) is [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate is O=C(O[C@H]1C[C@@H]2CCC[C@H]1N2)c1ccccc1.
What is the InChIKey of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is AKLGENRCHBXEKW-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(10-5-2-1-3-6-10)17-13-9-11-7-4-8-12(13)15-11/h1-3,5-6,11-13,15H,4,7-9H2/t11-,12+,13-/m0/s1.
What are the key properties of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 231.29 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 [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 10728231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).