tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H24N2O6S — CID 54305250

About tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54305250) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54305250
• Molecular Formula: C18H24N2O6S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.14
• IUPAC Name: tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)C=CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(C)=O)[C@@H]2SC1
• InChI: InChI=1S/C18H24N2O6S/c1-6-25-12(22)8-7-11-9-27-16-13(19-10(2)21)15(23)20(16)14(11)17(24)26-18(3,4)5/h7-8,13,16H,6,9H2,1-5H3,(H,19,21)/t13?,16-/m0/s1
• InChIKey: SHANLJQIVYESOI-VYIIXAMBSA-N
• XLogP: 1.12
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54305250) is tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)C=CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(C)=O)[C@@H]2SC1.

What is the InChIKey of tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SHANLJQIVYESOI-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-6-25-12(22)8-7-11-9-27-16-13(19-10(2)21)15(23)20(16)14(11)17(24)26-18(3,4)5/h7-8,13,16H,6,9H2,1-5H3,(H,19,21)/t13?,16-/m0/s1.

What are the key properties of tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54305250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).