(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H16F4N2O8S — CID 98281308

About (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 98281308) has the molecular formula C22H16F4N2O8S and a molecular weight of 544.44 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 98281308
• Molecular Formula: C22H16F4N2O8S
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]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@@H](NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)[C@H]2SC1
• InChI: InChI=1S/C22H16F4N2O8S/c1-8(29)34-5-9-7-37-21-16(20(31)28(21)17(9)22(32)33)27-19(30)13-3-2-10(36-13)6-35-18-14(25)11(23)4-12(24)15(18)26/h2-4,16,21H,5-7H2,1H3,(H,27,30)(H,32,33)/t16-,21-/m1/s1
• InChIKey: MRBOWIFEJAPYPE-IIBYNOLFSA-N
• XLogP: 2.33
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 98281308) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]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@@H](NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MRBOWIFEJAPYPE-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H16F4N2O8S/c1-8(29)34-5-9-7-37-21-16(20(31)28(21)17(9)22(32)33)27-19(30)13-3-2-10(36-13)6-35-18-14(25)11(23)4-12(24)15(18)26/h2-4,16,21H,5-7H2,1H3,(H,27,30)(H,32,33)/t16-,21-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 544.44 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 98281308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).