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

C15H17NO3 — CID 175665160

IUPAC[(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@H]2CC(=O)C[C@@H]1[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H17NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11,13-14H,7-9H2,1H3/t11-,13+,14-/m0/s1
InChIKeyDHGHELHQURKJKF-YUTCNCBUSA-N
MW259.30 g/mol
LogP1.65
Rot. Bonds2

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

[(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 175665160) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID175665160
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name[(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@H]2CC(=O)C[C@@H]1[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H17NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11,13-14H,7-9H2,1H3/t11-,13+,14-/m0/s1
InChIKeyDHGHELHQURKJKF-YUTCNCBUSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cocaine
CID 446220
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 2826
Cocaethylene
CID 644006
Tropanserin
CID 68600
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CID 5760
Piperocaine Hydrochloride
CID 10781
Piperocaine
CID 10782
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
CID 2825
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
Bernice
CID 6432481
Pseudococaine
CID 644005

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 175665160) is [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate is CN1[C@H]2CC(=O)C[C@@H]1[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is DHGHELHQURKJKF-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11,13-14H,7-9H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 259.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 175665160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).