[(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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Related Compounds

methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate
CID 163941795
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
CID 101399928
[(2R,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate
CID 15504934
[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate
CID 101044042

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).