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

C15H19ClN2O2 — CID 67606499

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
SMILESNC(C(=O)OC1CN2CCC1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O2/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
InChIKeyCKOMFNGMVMQYOP-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.98
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate (PubChem CID 67606499) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
PubChem CID67606499
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
SMILESNC(C(=O)OC1CN2CCC1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O2/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
InChIKeyCKOMFNGMVMQYOP-UHFFFAOYSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.98
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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
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] 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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
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] 2,3-diphenylpropanoate
CID 66958912
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
1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
CID 54225717

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate (CID 67606499) is 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate is NC(C(=O)OC1CN2CCC1CC2)c1ccc(Cl)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate?
The InChIKey is CKOMFNGMVMQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/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.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate?
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate has a molecular weight of 294.78 g/mol, XLogP of 1.98, 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-chlorophenyl)acetate is sourced from PubChem (CID 67606499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).