[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride

C22H25Cl2NO2 — CID 3071152

IUPAC[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride
SMILESCN1[C@@H]2CC[C@H](OC(=O)C(Cl)(c3ccccc3)c3ccccc3)[C@H]1CC2.Cl
InChIInChI=1S/C22H24ClNO2.ClH/c1-24-18-12-14-19(24)20(15-13-18)26-21(25)22(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-20H,12-15H2,1H3;1H/t18-,19+,20-;/m0./s1
InChIKeyGFELAZUSGOKYIJ-NJBQKBHSSA-N
MW406.35 g/mol
LogP4.76
Rot. Bonds4

About [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride

[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride (PubChem CID 3071152) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride.

Molecular Properties

Compound Name[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride
PubChem CID3071152
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC Name[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride
SMILESCN1[C@@H]2CC[C@H](OC(=O)C(Cl)(c3ccccc3)c3ccccc3)[C@H]1CC2.Cl
InChIInChI=1S/C22H24ClNO2.ClH/c1-24-18-12-14-19(24)20(15-13-18)26-21(25)22(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-20H,12-15H2,1H3;1H/t18-,19+,20-;/m0./s1
InChIKeyGFELAZUSGOKYIJ-NJBQKBHSSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 3049102
[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 90679467
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
CID 98560663
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
CID 24834803
[(1R,2R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66712620
[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 124808796
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) 2-hydroxy-2-methylpropanoate;hydrochloride
CID 20522323
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate
CID 57362215
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride?
The IUPAC name of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride (CID 3071152) is [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride.
What is the SMILES notation for [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride?
The canonical SMILES for [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride is CN1[C@@H]2CC[C@H](OC(=O)C(Cl)(c3ccccc3)c3ccccc3)[C@H]1CC2.Cl.
What is the InChIKey of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride?
The InChIKey is GFELAZUSGOKYIJ-NJBQKBHSSA-N. The full InChI is InChI=1S/C22H24ClNO2.ClH/c1-24-18-12-14-19(24)20(15-13-18)26-21(25)22(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-20H,12-15H2,1H3;1H/t18-,19+,20-;/m0./s1.
What are the key properties of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride?
[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride has a molecular weight of 406.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride is sourced from PubChem (CID 3071152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).