(4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H20ClN3O7S — CID 22798941

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

(4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22798941) has the molecular formula C23H20ClN3O7S and a molecular weight of 517.95 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22798941
• Molecular Formula: C23H20ClN3O7S
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.07
• IUPAC Name: (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CCl)CS[C@@H]12
• InChI: InChI=1S/C23H20ClN3O7S/c24-10-15-13-35-22-19(25-18(28)12-33-17-4-2-1-3-5-17)21(29)26(22)20(15)23(30)34-11-14-6-8-16(9-7-14)27(31)32/h1-9,19,22H,10-13H2,(H,25,28)/t19?,22-/m0/s1
• InChIKey: VUIRYUTWTZDYRB-BPARTEKVSA-N
• XLogP: 2.61
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22798941) is (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CCl)CS[C@@H]12.

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

The InChIKey is VUIRYUTWTZDYRB-BPARTEKVSA-N. The full InChI is InChI=1S/C23H20ClN3O7S/c24-10-15-13-35-22-19(25-18(28)12-33-17-4-2-1-3-5-17)21(29)26(22)20(15)23(30)34-11-14-6-8-16(9-7-14)27(31)32/h1-9,19,22H,10-13H2,(H,25,28)/t19?,22-/m0/s1.

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

(4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 517.95 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22798941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).