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

C17H21N3O7S — CID 139715773

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

2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139715773) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139715773
• Molecular Formula: C17H21N3O7S
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.11
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(COc2ccon2)CS[C@@H]2C(N)C(=O)N12
• InChI: InChI=1S/C17H21N3O7S/c1-17(2,3)16(23)26-8-25-15(22)12-9(6-24-10-4-5-27-19-10)7-28-14-11(18)13(21)20(12)14/h4-5,11,14H,6-8,18H2,1-3H3/t11?,14-/m1/s1
• InChIKey: VXZJAFLQVMTJMI-SBXXRYSUSA-N
• XLogP: 0.64
• TPSA: 134.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139715773) is 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(COc2ccon2)CS[C@@H]2C(N)C(=O)N12.

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

The InChIKey is VXZJAFLQVMTJMI-SBXXRYSUSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-17(2,3)16(23)26-8-25-15(22)12-9(6-24-10-4-5-27-19-10)7-28-14-11(18)13(21)20(12)14/h4-5,11,14H,6-8,18H2,1-3H3/t11?,14-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139715773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).