3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C8H13NO3 — CID 20568205

IUPAC3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1(O)CN2CCC1CC2
InChIInChI=1S/C8H13NO3/c10-7(11)8(12)5-9-3-1-6(8)2-4-9/h6,12H,1-5H2,(H,10,11)
InChIKeyRYDHUUBZWDAFGL-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.47
Rot. Bonds1

About 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid

3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 20568205) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID20568205
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1(O)CN2CCC1CC2
InChIInChI=1S/C8H13NO3/c10-7(11)8(12)5-9-3-1-6(8)2-4-9/h6,12H,1-5H2,(H,10,11)
InChIKeyRYDHUUBZWDAFGL-UHFFFAOYSA-N
XLogP-0.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 167964595
2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 1240873
1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
CID 6934477
(3R,4S)-3-amino-1-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 96735288
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
CID 62399038
3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 60796247
2,3-dihydroxybutanedioic acid;(3R)-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol
CID 87932085
3-[acetyl(propan-2-yl)amino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 63703779
(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 15643566

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 20568205) is 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)C1(O)CN2CCC1CC2.
What is the InChIKey of 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is RYDHUUBZWDAFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-7(11)8(12)5-9-3-1-6(8)2-4-9/h6,12H,1-5H2,(H,10,11).
What are the key properties of 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 20568205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).