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

C15H19NO2 — CID 637578

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?
InChIKeyXQJMXPAEFMWDOZ-PBWFPOADSA-N
MW245.32 g/mol
LogP2.47
Rot. Bonds2

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

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 637578) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID637578
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?
InChIKeyXQJMXPAEFMWDOZ-PBWFPOADSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 637578) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is XQJMXPAEFMWDOZ-PBWFPOADSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 245.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 637578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).