(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H25N6O10P — CID 155613640

About (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 155613640) has the molecular formula C30H25N6O10P and a molecular weight of 660.54 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 155613640
• Molecular Formula: C30H25N6O10P
• Molecular Weight: 660.54 g/mol
• Exact Mass: 660.14
• IUPAC Name: (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@H]([C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12)n1cnnn1
• InChI: InChI=1S/C30H25N6O10P/c1-18-25-24(19(2)34-17-31-32-33-34)28(37)35(25)26(30(39)43-29(38)20-13-15-21(16-14-20)36(40)41)27(18)46-47(42,44-22-9-5-3-6-10-22)45-23-11-7-4-8-12-23/h3-19,24-25H,1-2H3/t18-,19-,24-,25-/m1/s1
• InChIKey: OSMWNCJJQPQAGM-PIYXRGFCSA-N
• XLogP: 4.50
• TPSA: 195.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.54
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 155613640) is (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@H]([C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12)n1cnnn1.

What is the InChIKey of (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is OSMWNCJJQPQAGM-PIYXRGFCSA-N. The full InChI is InChI=1S/C30H25N6O10P/c1-18-25-24(19(2)34-17-31-32-33-34)28(37)35(25)26(30(39)43-29(38)20-13-15-21(16-14-20)36(40)41)27(18)46-47(42,44-22-9-5-3-6-10-22)45-23-11-7-4-8-12-23/h3-19,24-25H,1-2H3/t18-,19-,24-,25-/m1/s1.

What are the key properties of (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 660.54 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 155613640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).