2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid

C9H13NO3 — CID 117046391

IUPAC2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid
SMILESO=C(O)CN1CC2CCC1CC2=O
InChIInChI=1S/C9H13NO3/c11-8-3-7-2-1-6(8)4-10(7)5-9(12)13/h6-7H,1-5H2,(H,12,13)
InChIKeyQZAHBLSHEWVDDG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.12
Rot. Bonds2

About 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid

2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid (PubChem CID 117046391) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid
PubChem CID117046391
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid
SMILESO=C(O)CN1CC2CCC1CC2=O
InChIInChI=1S/C9H13NO3/c11-8-3-7-2-1-6(8)4-10(7)5-9(12)13/h6-7H,1-5H2,(H,12,13)
InChIKeyQZAHBLSHEWVDDG-UHFFFAOYSA-N
XLogP0.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 129379126
methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
CID 23542378
2-(6-azabicyclo[3.2.0]heptan-6-yl)acetic acid
CID 127019883
2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetic acid;dihydrochloride
CID 155970873
2-[5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]acetic acid
CID 117050503
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetic acid
CID 84763815
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873111
2-(2-oxo-1,3-diazabicyclo[2.2.1]heptan-3-yl)acetic acid
CID 151351396
2-(2-methyl-4-phenylpyrrolidin-1-yl)acetic acid
CID 119135565
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid?
The IUPAC name of 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid (CID 117046391) is 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid.
What is the SMILES notation for 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid?
The canonical SMILES for 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid is O=C(O)CN1CC2CCC1CC2=O.
What is the InChIKey of 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid?
The InChIKey is QZAHBLSHEWVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c11-8-3-7-2-1-6(8)4-10(7)5-9(12)13/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid?
2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)acetic acid is sourced from PubChem (CID 117046391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).