(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C8H13NO3 — CID 146565023

IUPAC(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@H]1N[C@H]2CC[C@@H]1C[C@@H]2O
InChIInChI=1S/C8H13NO3/c10-6-3-4-1-2-5(6)9-7(4)8(11)12/h4-7,9-10H,1-3H2,(H,11,12)/t4-,5+,6+,7+/m1/s1
InChIKeyPOGYRHYNMCSPGF-BWBBJGPYSA-N
MW171.20 g/mol
LogP-0.43
Rot. Bonds1

About (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid

(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 146565023) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID146565023
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@H]1N[C@H]2CC[C@@H]1C[C@@H]2O
InChIInChI=1S/C8H13NO3/c10-6-3-4-1-2-5(6)9-7(4)8(11)12/h4-7,9-10H,1-3H2,(H,11,12)/t4-,5+,6+,7+/m1/s1
InChIKeyPOGYRHYNMCSPGF-BWBBJGPYSA-N
XLogP-0.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 153347708
2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 83814998
7-azabicyclo[2.2.1]heptan-2-ol
CID 18009146
(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-ol
CID 10261070
(1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 74892078
(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-ol;hydrochloride
CID 118998031
(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-ol;hydrochloride
CID 133268513
6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
CID 54038911
(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 129315011
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
CID 57358634
(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 174173317
(1S,2R,5S)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 133268759

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 146565023) is (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)[C@H]1N[C@H]2CC[C@@H]1C[C@@H]2O.
What is the InChIKey of (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is POGYRHYNMCSPGF-BWBBJGPYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-6-3-4-1-2-5(6)9-7(4)8(11)12/h4-7,9-10H,1-3H2,(H,11,12)/t4-,5+,6+,7+/m1/s1.
What are the key properties of (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 146565023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).