[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

C17H23NO2 — CID 162845616

IUPAC[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C
InChIInChI=1S/C17H23NO2/c1-12(19)20-17-11-14-8-9-16(18(14)2)15(17)10-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15+,16+,17+/m0/s1
InChIKeyOGPKDZFHCUWZQQ-YLFCFFPRSA-N
MW273.38 g/mol
LogP2.64
Rot. Bonds3

About [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 162845616) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID162845616
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C
InChIInChI=1S/C17H23NO2/c1-12(19)20-17-11-14-8-9-16(18(14)2)15(17)10-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15+,16+,17+/m0/s1
InChIKeyOGPKDZFHCUWZQQ-YLFCFFPRSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate 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

Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Ipratropium
CID 657309
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
Troparil
CID 170832
1-Hyoscyamine
CID 64692
Methylatropine bromide
CID 656597
Atropine methylbromide
CID 17882
Aerovent
CID 6604365

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (CID 162845616) is [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C.
What is the InChIKey of [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is OGPKDZFHCUWZQQ-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(19)20-17-11-14-8-9-16(18(14)2)15(17)10-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
[(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 273.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 162845616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).