(4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C25H25N3O9S — CID 54113092

About (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 54113092) has the molecular formula C25H25N3O9S and a molecular weight of 543.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 54113092
• Molecular Formula: C25H25N3O9S
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.13
• IUPAC Name: (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC(=O)OC1(C)CS[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H25N3O9S/c1-15(29)37-25(2)14-38-23-20(26-19(30)13-35-18-6-4-3-5-7-18)22(31)27(23)21(25)24(32)36-12-16-8-10-17(11-9-16)28(33)34/h3-11,20-21,23H,12-14H2,1-2H3,(H,26,30)/t20-,21?,23-,25?/m0/s1
• InChIKey: NILSUIHWAGRUHE-VUKHKUHSSA-N
• XLogP: 1.81
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 54113092) is (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)OC1(C)CS[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is NILSUIHWAGRUHE-VUKHKUHSSA-N. The full InChI is InChI=1S/C25H25N3O9S/c1-15(29)37-25(2)14-38-23-20(26-19(30)13-35-18-6-4-3-5-7-18)22(31)27(23)21(25)24(32)36-12-16-8-10-17(11-9-16)28(33)34/h3-11,20-21,23H,12-14H2,1-2H3,(H,26,30)/t20-,21?,23-,25?/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

(4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 543.55 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 54113092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).