2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H25N3O8S — CID 10718096

About 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10718096) has the molecular formula C18H25N3O8S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10718096
• Molecular Formula: C18H25N3O8S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C)C(=O)OCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC=O)[C@H]2SC1
• InChI: InChI=1S/C18H25N3O8S/c1-18(2,3)16(25)29-9-28-15(24)12-10(6-27-17(26)20(4)5)7-30-14-11(19-8-22)13(23)21(12)14/h8,11,14H,6-7,9H2,1-5H3,(H,19,22)/t11-,14-/m1/s1
• InChIKey: SKOHYZAJTXIEER-BXUZGUMPSA-N
• XLogP: 0.06
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10718096) is 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C)C(=O)OCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC=O)[C@H]2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SKOHYZAJTXIEER-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H25N3O8S/c1-18(2,3)16(25)29-9-28-15(24)12-10(6-27-17(26)20(4)5)7-30-14-11(19-8-22)13(23)21(12)14/h8,11,14H,6-7,9H2,1-5H3,(H,19,22)/t11-,14-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10718096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).