(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid

C22H29NO4S — CID 8584

IUPAC(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
SMILESCN1[C@@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIInChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19-;/m1./s1
InChIKeyCPFJLLXFNPCTDW-STYNFMPRSA-N
MW403.54 g/mol
LogP3.92
Rot. Bonds4

About (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid

(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid (PubChem CID 8584) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid.

Molecular Properties

Compound Name(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
PubChem CID8584
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
SMILESCN1[C@@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIInChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19-;/m1./s1
InChIKeyCPFJLLXFNPCTDW-STYNFMPRSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
CID 118984390
(1S,5R)-3-[(4-ethylphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10449632
4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]benzonitrile
CID 10336882
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10088338
3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70187669
3-[(3-chlorophenyl)-(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 101101023
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl(114C)propanoate
CID 11779050

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
The IUPAC name of (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid (CID 8584) is (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid.
What is the SMILES notation for (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
The canonical SMILES for (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid is CN1[C@@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O.
What is the InChIKey of (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
The InChIKey is CPFJLLXFNPCTDW-STYNFMPRSA-N. The full InChI is InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19-;/m1./s1.
What are the key properties of (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid has a molecular weight of 403.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid is sourced from PubChem (CID 8584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).