6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H17NO4S — CID 76500315

About 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 76500315) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 76500315
• Molecular Formula: C11H17NO4S
• Molecular Weight: 259.33 g/mol
• Exact Mass: 259.09
• IUPAC Name: 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)(O)C1C(=O)N2C1SC(C)(C)C2C(=O)O
• InChI: InChI=1S/C11H17NO4S/c1-10(2,16)5-7(13)12-6(9(14)15)11(3,4)17-8(5)12/h5-6,8,16H,1-4H3,(H,14,15)
• InChIKey: GYVVHMGELBNZKP-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.33
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 76500315) is 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(O)C1C(=O)N2C1SC(C)(C)C2C(=O)O.

What is the InChIKey of 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is GYVVHMGELBNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-10(2,16)5-7(13)12-6(9(14)15)11(3,4)17-8(5)12/h5-6,8,16H,1-4H3,(H,14,15).

What are the key properties of 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 76500315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).