2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H25F3N2O6S — CID 54063913

About 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54063913) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54063913
• Molecular Formula: C24H25F3N2O6S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C24H25F3N2O6S/c1-23(2,3)22(33)35-13-34-21(32)18-15(9-10-24(25,26)27)12-36-20-17(19(31)29(18)20)28-16(30)11-14-7-5-4-6-8-14/h4-10,17,20H,11-13H2,1-3H3,(H,28,30)/t17?,20-/m0/s1
• InChIKey: MBPYZWIZGFPOMW-OZBJMMHXSA-N
• XLogP: 3.09
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54063913) is 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MBPYZWIZGFPOMW-OZBJMMHXSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-23(2,3)22(33)35-13-34-21(32)18-15(9-10-24(25,26)27)12-36-20-17(19(31)29(18)20)28-16(30)11-14-7-5-4-6-8-14/h4-10,17,20H,11-13H2,1-3H3,(H,28,30)/t17?,20-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 526.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54063913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).