tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H22BrNO6S — CID 22807534

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22807534) has the molecular formula C16H22BrNO6S and a molecular weight of 436.32 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22807534
• Molecular Formula: C16H22BrNO6S
• Molecular Weight: 436.32 g/mol
• Exact Mass: 435.04
• IUPAC Name: tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@](Br)(C(C)O)[C@H]2SC1
• InChI: InChI=1S/C16H22BrNO6S/c1-8(19)16(17)13(22)18-11(12(21)24-15(3,4)5)10(6-23-9(2)20)7-25-14(16)18/h8,14,19H,6-7H2,1-5H3/t8?,14-,16+/m1/s1
• InChIKey: BGWSSHKUSWUXFP-MQWBZMFZSA-N
• XLogP: 1.57
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.32
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22807534) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@](Br)(C(C)O)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BGWSSHKUSWUXFP-MQWBZMFZSA-N. The full InChI is InChI=1S/C16H22BrNO6S/c1-8(19)16(17)13(22)18-11(12(21)24-15(3,4)5)10(6-23-9(2)20)7-25-14(16)18/h8,14,19H,6-7H2,1-5H3/t8?,14-,16+/m1/s1.

What are the key properties of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22807534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).