(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride

C23H27Cl2NO2 — CID 24834803

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
SMILESCN1C2CCCC1CC(OC(=O)C(Cl)(c1ccccc1)c1ccccc1)C2.Cl
InChIInChI=1S/C23H26ClNO2.ClH/c1-25-19-13-8-14-20(25)16-21(15-19)27-22(26)23(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-7,9-12,19-21H,8,13-16H2,1H3;1H
InChIKeyKRJATBMNCRRHQB-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.15
Rot. Bonds4

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride (PubChem CID 24834803) has the molecular formula C23H27Cl2NO2 and a molecular weight of 420.38 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
PubChem CID24834803
Molecular FormulaC23H27Cl2NO2
Molecular Weight420.38 g/mol
Exact Mass419.14
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
SMILESCN1C2CCCC1CC(OC(=O)C(Cl)(c1ccccc1)c1ccccc1)C2.Cl
InChIInChI=1S/C23H26ClNO2.ClH/c1-25-19-13-8-14-20(25)16-21(15-19)27-22(26)23(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-7,9-12,19-21H,8,13-16H2,1H3;1H
InChIKeyKRJATBMNCRRHQB-UHFFFAOYSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.15
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

[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride
CID 3071152
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
CID 19426705
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
CID 10688890
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
CID 21118681
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560

Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride (CID 24834803) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride is CN1C2CCCC1CC(OC(=O)C(Cl)(c1ccccc1)c1ccccc1)C2.Cl.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride?
The InChIKey is KRJATBMNCRRHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO2.ClH/c1-25-19-13-8-14-20(25)16-21(15-19)27-22(26)23(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-7,9-12,19-21H,8,13-16H2,1H3;1H.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride has a molecular weight of 420.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride is sourced from PubChem (CID 24834803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).