[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride

C15H21Cl3N2O2 — CID 67606496

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride
SMILESCl.Cl.NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O2.2ClH/c16-12-3-1-11(2-4-12)14(17)15(19)20-13-9-18-7-5-10(13)6-8-18;;/h1-4,10,13-14H,5-9,17H2;2*1H/t13-,14?;;/m0../s1
InChIKeyLTMIOTSWXQDIQF-RBUUAABPSA-N
MW367.70 g/mol
LogP2.82
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride (PubChem CID 67606496) has the molecular formula C15H21Cl3N2O2 and a molecular weight of 367.70 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride
PubChem CID67606496
Molecular FormulaC15H21Cl3N2O2
Molecular Weight367.70 g/mol
Exact Mass366.07
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride
SMILESCl.Cl.NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O2.2ClH/c16-12-3-1-11(2-4-12)14(17)15(19)20-13-9-18-7-5-10(13)6-8-18;;/h1-4,10,13-14H,5-9,17H2;2*1H/t13-,14?;;/m0../s1
InChIKeyLTMIOTSWXQDIQF-RBUUAABPSA-N
XLogP2.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
CID 67606499
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
CID 67607085
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-pyridin-3-ylacetate
CID 90192466
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(2-methoxyphenyl)acetate
CID 90192463
1-azabicyclo[2.2.2]octan-3-yl 1-(4-chlorophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295071
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
CID 177370629
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride (CID 67606496) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride is Cl.Cl.NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride?
The InChIKey is LTMIOTSWXQDIQF-RBUUAABPSA-N. The full InChI is InChI=1S/C15H19ClN2O2.2ClH/c16-12-3-1-11(2-4-12)14(17)15(19)20-13-9-18-7-5-10(13)6-8-18;;/h1-4,10,13-14H,5-9,17H2;2*1H/t13-,14?;;/m0../s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride has a molecular weight of 367.70 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride is sourced from PubChem (CID 67606496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).