2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H25BrN2O8S — CID 88690516

About 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88690516) has the molecular formula C19H25BrN2O8S and a molecular weight of 521.39 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88690516
• Molecular Formula: C19H25BrN2O8S
• Molecular Weight: 521.39 g/mol
• Exact Mass: 520.05
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)CC(=O)CBr)[C@H]2SC1
• InChI: InChI=1S/C19H25BrN2O8S/c1-19(2,3)18(27)30-9-29-17(26)14-10(7-28-4)8-31-16-13(15(25)22(14)16)21-12(24)5-11(23)6-20/h13,16H,5-9H2,1-4H3,(H,21,24)/t13?,16-/m1/s1
• InChIKey: WBBUJXBDIUZTAU-FQNRMIAFSA-N
• XLogP: 0.73
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88690516) is 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-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-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)CC(=O)CBr)[C@H]2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WBBUJXBDIUZTAU-FQNRMIAFSA-N. The full InChI is InChI=1S/C19H25BrN2O8S/c1-19(2,3)18(27)30-9-29-17(26)14-10(7-28-4)8-31-16-13(15(25)22(14)16)21-12(24)5-11(23)6-20/h13,16H,5-9H2,1-4H3,(H,21,24)/t13?,16-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 521.39 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88690516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).