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

C18H23BrN2O9S — CID 139632257

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

1-ethoxycarbonyloxyethyl (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 139632257) has the molecular formula C18H23BrN2O9S and a molecular weight of 523.36 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (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: 1-ethoxycarbonyloxyethyl (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: 139632257
• Molecular Formula: C18H23BrN2O9S
• Molecular Weight: 523.36 g/mol
• Exact Mass: 522.03
• IUPAC Name: 1-ethoxycarbonyloxyethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)C1=C(COC)CS[C@@H]2C(NC(=O)CC(=O)CBr)C(=O)N12
• InChI: InChI=1S/C18H23BrN2O9S/c1-4-28-18(26)30-9(2)29-17(25)14-10(7-27-3)8-31-16-13(15(24)21(14)16)20-12(23)5-11(22)6-19/h9,13,16H,4-8H2,1-3H3,(H,20,23)/t9?,13?,16-/m1/s1
• InChIKey: MCITWOPAXQXWHX-SISHCKSZSA-N
• XLogP: 0.70
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.36
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-ethoxycarbonyloxyethyl (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 1-ethoxycarbonyloxyethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139632257) is 1-ethoxycarbonyloxyethyl (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 1-ethoxycarbonyloxyethyl (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 1-ethoxycarbonyloxyethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OC(C)OC(=O)C1=C(COC)CS[C@@H]2C(NC(=O)CC(=O)CBr)C(=O)N12.

What is the InChIKey of 1-ethoxycarbonyloxyethyl (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 MCITWOPAXQXWHX-SISHCKSZSA-N. The full InChI is InChI=1S/C18H23BrN2O9S/c1-4-28-18(26)30-9(2)29-17(25)14-10(7-27-3)8-31-16-13(15(24)21(14)16)20-12(23)5-11(22)6-19/h9,13,16H,4-8H2,1-3H3,(H,20,23)/t9?,13?,16-/m1/s1.

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

1-ethoxycarbonyloxyethyl (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 523.36 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl (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 139632257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).