[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

C15H19NO3 — CID 11021648

IUPAC[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@H]2C[C@H](O)C[C@@H]1[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKeyKQVOSDJOQFJEOB-FQUUOJAGSA-N
MW261.32 g/mol
LogP1.44
Rot. Bonds2

About [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 11021648) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID11021648
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@H]2C[C@H](O)C[C@@H]1[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKeyKQVOSDJOQFJEOB-FQUUOJAGSA-N
XLogP1.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 11021648) is [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is CN1[C@H]2C[C@H](O)C[C@@H]1[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is KQVOSDJOQFJEOB-FQUUOJAGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 261.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 11021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).