tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C18H21BrN2O4S2 — CID 69008378

About tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 69008378) has the molecular formula C18H21BrN2O4S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 69008378
• Molecular Formula: C18H21BrN2O4S2
• Molecular Weight: 473.41 g/mol
• Exact Mass: 472.01
• IUPAC Name: tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1C(CBr)=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
• InChI: InChI=1S/C18H21BrN2O4S2/c1-18(2,3)25-17(24)14-10(8-19)9-27-16-13(15(23)21(14)16)20-12(22)7-11-5-4-6-26-11/h4-6,9,13-14,16H,7-8H2,1-3H3,(H,20,22)/t13-,14?,16-/m1/s1
• InChIKey: QTVUMIFLBNWVMB-XRZAVGITSA-N
• XLogP: 2.68
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.41
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 69008378) is tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)C1C(CBr)=CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12.

What is the InChIKey of tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is QTVUMIFLBNWVMB-XRZAVGITSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2/c1-18(2,3)25-17(24)14-10(8-19)9-27-16-13(15(23)21(14)16)20-12(22)7-11-5-4-6-26-11/h4-6,9,13-14,16H,7-8H2,1-3H3,(H,20,22)/t13-,14?,16-/m1/s1.

What are the key properties of tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 69008378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).