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

C16H24Cl2N2O2 — CID 67607085

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
SMILESCc1ccc(C(N)C(=O)OC2CN3CCC2CC3)cc1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-11-2-4-13(5-3-11)15(17)16(19)20-14-10-18-8-6-12(14)7-9-18;;/h2-5,12,14-15H,6-10,17H2,1H3;2*1H
InChIKeyQSWCKZVWBQKMET-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.48
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride (PubChem CID 67607085) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
PubChem CID67607085
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
SMILESCc1ccc(C(N)C(=O)OC2CN3CCC2CC3)cc1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-11-2-4-13(5-3-11)15(17)16(19)20-14-10-18-8-6-12(14)7-9-18;;/h2-5,12,14-15H,6-10,17H2,1H3;2*1H
InChIKeyQSWCKZVWBQKMET-UHFFFAOYSA-N
XLogP2.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride
CID 67606496
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
CID 67606499
[(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-(2-methoxyphenyl)acetate
CID 90192463
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(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
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate
CID 91597352
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride (CID 67607085) is 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride is Cc1ccc(C(N)C(=O)OC2CN3CCC2CC3)cc1.Cl.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride?
The InChIKey is QSWCKZVWBQKMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.2ClH/c1-11-2-4-13(5-3-11)15(17)16(19)20-14-10-18-8-6-12(14)7-9-18;;/h2-5,12,14-15H,6-10,17H2,1H3;2*1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride?
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride is sourced from PubChem (CID 67607085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).