3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15F3N4O6S — CID 3485973

About 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3485973) has the molecular formula C16H15F3N4O6S and a molecular weight of 448.38 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 3485973
• Molecular Formula: C16H15F3N4O6S
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.07
• IUPAC Name: 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3ccc(C(F)(F)F)n3)C2SC1
• InChI: InChI=1S/C16H15F3N4O6S/c1-7(24)29-5-8-6-30-14-11(13(26)23(14)12(8)15(27)28)20-10(25)4-22-3-2-9(21-22)16(17,18)19/h2-3,11,14H,4-6H2,1H3,(H,20,25)(H,27,28)
• InChIKey: WOYJRZLLONOBTG-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3485973) is 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3ccc(C(F)(F)F)n3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WOYJRZLLONOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O6S/c1-7(24)29-5-8-6-30-14-11(13(26)23(14)12(8)15(27)28)20-10(25)4-22-3-2-9(21-22)16(17,18)19/h2-3,11,14H,4-6H2,1H3,(H,20,25)(H,27,28).

What are the key properties of 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.38 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-8-oxo-7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3485973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).