3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid

C12H21NO3 — CID 155390594

IUPAC3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid
SMILESCOC(C)(CC12CCN(CC1)CC2)C(=O)O
InChIInChI=1S/C12H21NO3/c1-11(16-2,10(14)15)9-12-3-6-13(7-4-12)8-5-12/h3-9H2,1-2H3,(H,14,15)
InChIKeyABAQIWARJGEKLO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.35
Rot. Bonds4

About 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid

3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid (PubChem CID 155390594) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid
PubChem CID155390594
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid
SMILESCOC(C)(CC12CCN(CC1)CC2)C(=O)O
InChIInChI=1S/C12H21NO3/c1-11(16-2,10(14)15)9-12-3-6-13(7-4-12)8-5-12/h3-9H2,1-2H3,(H,14,15)
InChIKeyABAQIWARJGEKLO-UHFFFAOYSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)carbamate
CID 90127634
2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 20595003
4-methoxy-2,4-dimethyl-2-morpholin-4-ylpentanoic acid
CID 43803216
tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 165453948
4-(fluoromethyl)-1-azabicyclo[2.2.2]octane
CID 535858
1-[1-tert-butyl-4-(methoxymethyl)piperidin-4-yl]ethanone
CID 118309199
3-methoxy-3-methyl-1-[4-methyl-4-(methylamino)piperidin-1-yl]butan-1-one
CID 103021618
4-methoxy-2,4-dimethyl-2-propoxypentanoic acid
CID 114989299
2-(1-hydroxycyclopropanecarbonyl)oxy-2-methylbutanoic acid
CID 57141770
3-methoxy-2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
CID 82239376
methyl 2-(1-azabicyclo[3.2.1]octan-5-yl)acetate
CID 19374778
methyl N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate
CID 130007998

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid (CID 155390594) is 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid is COC(C)(CC12CCN(CC1)CC2)C(=O)O.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid?
The InChIKey is ABAQIWARJGEKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(16-2,10(14)15)9-12-3-6-13(7-4-12)8-5-12/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid?
3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 155390594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).