2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid

C12H16N2O2S — CID 112680544

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCN1C2CCC1CC(c1ncc(C(=O)O)s1)C2
InChIInChI=1S/C12H16N2O2S/c1-14-8-2-3-9(14)5-7(4-8)11-13-6-10(17-11)12(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyADXUUJKKATZNTE-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.18
Rot. Bonds2

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 112680544) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID112680544
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCN1C2CCC1CC(c1ncc(C(=O)O)s1)C2
InChIInChI=1S/C12H16N2O2S/c1-14-8-2-3-9(14)5-7(4-8)11-13-6-10(17-11)12(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyADXUUJKKATZNTE-UHFFFAOYSA-N
XLogP2.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid (CID 112680544) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid is CN1C2CCC1CC(c1ncc(C(=O)O)s1)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ADXUUJKKATZNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14-8-2-3-9(14)5-7(4-8)11-13-6-10(17-11)12(15)16/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 112680544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).