(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H17N3O11S — CID 151037664

About (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 151037664) has the molecular formula C23H17N3O11S and a molecular weight of 543.47 g/mol. Its IUPAC name is (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 151037664
• Molecular Formula: C23H17N3O11S
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.06
• IUPAC Name: (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=CS[C@H]12
• InChI: InChI=1S/C23H17N3O11S/c1-12(36-23(30)35-10-13-2-6-15(7-3-13)25(31)32)18-19(27)24-17(11-38-20(18)24)22(29)37-21(28)14-4-8-16(9-5-14)26(33)34/h2-9,11-12,18,20H,10H2,1H3/t12-,18+,20-/m1/s1
• InChIKey: MBKIRDHOVRRIJY-CCMJGWDWSA-N
• XLogP: 3.30
• TPSA: 185.49 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 151037664) is (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=CS[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is MBKIRDHOVRRIJY-CCMJGWDWSA-N. The full InChI is InChI=1S/C23H17N3O11S/c1-12(36-23(30)35-10-13-2-6-15(7-3-13)25(31)32)18-19(27)24-17(11-38-20(18)24)22(29)37-21(28)14-4-8-16(9-5-14)26(33)34/h2-9,11-12,18,20H,10H2,1H3/t12-,18+,20-/m1/s1.

What are the key properties of (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 543.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 151037664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).