2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid

C12H22N2O2 — CID 65055562

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
SMILESCCCC(NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-2-3-10(12(15)16)13-11-8-14-6-4-9(11)5-7-14/h9-11,13H,2-8H2,1H3,(H,15,16)
InChIKeyCSQAZSDAHOGUOC-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.92
Rot. Bonds5

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid

2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid (PubChem CID 65055562) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
PubChem CID65055562
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
SMILESCCCC(NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-2-3-10(12(15)16)13-11-8-14-6-4-9(11)5-7-14/h9-11,13H,2-8H2,1H3,(H,15,16)
InChIKeyCSQAZSDAHOGUOC-UHFFFAOYSA-N
XLogP0.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-pentan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 43195141
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylamino)butan-1-ol
CID 104868776
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084927
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195150
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-pentan-2-ylacetamide
CID 60690885
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
2-[(1-cyclopropylpyrrolidin-3-yl)amino]pentanoic acid
CID 65055653
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide
CID 43084857
2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682817
methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate
CID 79392048
tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride
CID 70092550

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid (CID 65055562) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid is CCCC(NC1CN2CCC1CC2)C(=O)O.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid?
The InChIKey is CSQAZSDAHOGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-10(12(15)16)13-11-8-14-6-4-9(11)5-7-14/h9-11,13H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid has a molecular weight of 226.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid is sourced from PubChem (CID 65055562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).