1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride

C16H22ClNO4 — CID 2929374

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
SMILESCOc1ccc(OCC(=O)OC2CN3CCC2CC3)cc1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-19-13-2-4-14(5-3-13)20-11-16(18)21-15-10-17-8-6-12(15)7-9-17;/h2-5,12,15H,6-11H2,1H3;1H
InChIKeyHYIFEUPSHUXVKI-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.13
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride (PubChem CID 2929374) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
PubChem CID2929374
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
SMILESCOc1ccc(OCC(=O)OC2CN3CCC2CC3)cc1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-19-13-2-4-14(5-3-13)20-11-16(18)21-15-10-17-8-6-12(15)7-9-17;/h2-5,12,15H,6-11H2,1H3;1H
InChIKeyHYIFEUPSHUXVKI-UHFFFAOYSA-N
XLogP2.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
CID 91369986
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
CID 59291573
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
CID 177370629
1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
CID 11695936
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6249439
1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
CID 175105008
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate
CID 162062165
1-azabicyclo[2.2.2]octan-3-yl 4-methoxyquinoline-2-carboxylate
CID 10320372
(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride
CID 70344847

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride (CID 2929374) is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride is COc1ccc(OCC(=O)OC2CN3CCC2CC3)cc1.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride?
The InChIKey is HYIFEUPSHUXVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-19-13-2-4-14(5-3-13)20-11-16(18)21-15-10-17-8-6-12(15)7-9-17;/h2-5,12,15H,6-11H2,1H3;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride is sourced from PubChem (CID 2929374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).