[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride

C23H26ClNO4 — CID 54598419

IUPAC[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride
SMILESCN1C2CCC1[C@H](COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C2.Cl
InChIInChI=1S/C23H25NO4.ClH/c1-24-18-12-13-20(24)19(15-27-22(25)16-8-4-2-5-9-16)21(14-18)28-23(26)17-10-6-3-7-11-17;/h2-11,18-21H,12-15H2,1H3;1H/t18?,19-,20?,21-;/m0./s1
InChIKeyGYABFPAHLVKNCL-JZPCNNKFSA-N
MW415.92 g/mol
LogP3.97
Rot. Bonds5

About [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride

[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride (PubChem CID 54598419) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride.

Molecular Properties

Compound Name[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride
PubChem CID54598419
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride
SMILESCN1C2CCC1[C@H](COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C2.Cl
InChIInChI=1S/C23H25NO4.ClH/c1-24-18-12-13-20(24)19(15-27-22(25)16-8-4-2-5-9-16)21(14-18)28-23(26)17-10-6-3-7-11-17;/h2-11,18-21H,12-15H2,1H3;1H/t18?,19-,20?,21-;/m0./s1
InChIKeyGYABFPAHLVKNCL-JZPCNNKFSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride with MolForge

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Related Compounds

[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 22898553
(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium
CID 59920105
[(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 58753239
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
1,1,2,2,2-pentadeuterioethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165340290
[(1R,2R,3S,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 67807585
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride?
The IUPAC name of [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride (CID 54598419) is [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride.
What is the SMILES notation for [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride?
The canonical SMILES for [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride is CN1C2CCC1[C@H](COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C2.Cl.
What is the InChIKey of [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride?
The InChIKey is GYABFPAHLVKNCL-JZPCNNKFSA-N. The full InChI is InChI=1S/C23H25NO4.ClH/c1-24-18-12-13-20(24)19(15-27-22(25)16-8-4-2-5-9-16)21(14-18)28-23(26)17-10-6-3-7-11-17;/h2-11,18-21H,12-15H2,1H3;1H/t18?,19-,20?,21-;/m0./s1.
What are the key properties of [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride?
[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride is sourced from PubChem (CID 54598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).