(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C11H13N3O3S — CID 166304001

IUPAC(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cnsn1)C2
InChIInChI=1S/C11H13N3O3S/c15-10(8-4-12-18-13-8)14-5-6-1-2-9(14)7(3-6)11(16)17/h4,6-7,9H,1-3,5H2,(H,16,17)/t6-,7-,9+/m1/s1
InChIKeyBOLOJXTUDOIZSI-BHNWBGBOSA-N
MW267.31 g/mol
LogP0.86
Rot. Bonds2

About (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 166304001) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID166304001
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cnsn1)C2
InChIInChI=1S/C11H13N3O3S/c15-10(8-4-12-18-13-8)14-5-6-1-2-9(14)7(3-6)11(16)17/h4,6-7,9H,1-3,5H2,(H,16,17)/t6-,7-,9+/m1/s1
InChIKeyBOLOJXTUDOIZSI-BHNWBGBOSA-N
XLogP0.86
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 166304001) is (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cnsn1)C2.
What is the InChIKey of (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is BOLOJXTUDOIZSI-BHNWBGBOSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-10(8-4-12-18-13-8)14-5-6-1-2-9(14)7(3-6)11(16)17/h4,6-7,9H,1-3,5H2,(H,16,17)/t6-,7-,9+/m1/s1.
What are the key properties of (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 166304001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).