2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H29N2O12P — CID 89456492

About 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 89456492) has the molecular formula C30H29N2O12P and a molecular weight of 640.54 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 89456492
• Molecular Formula: C30H29N2O12P
• Molecular Weight: 640.54 g/mol
• Exact Mass: 640.15
• IUPAC Name: 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(OOc3ccccc3)OOc3ccccc3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C30H29N2O12P/c1-19-26-25(20(2)33)29(34)31(26)27(30(35)39-18-17-21-13-15-22(16-14-21)32(36)37)28(19)42-45(38,43-40-23-9-5-3-6-10-23)44-41-24-11-7-4-8-12-24/h3-16,19-20,25-26,33H,17-18H2,1-2H3/t19-,20-,25-,26+/m1/s1
• InChIKey: BNLSKOBSGJEVCO-JHESGUABSA-N
• XLogP: 4.90
• TPSA: 173.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 89456492) is 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(OOc3ccccc3)OOc3ccccc3)[C@H](C)[C@@H]12.

What is the InChIKey of 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is BNLSKOBSGJEVCO-JHESGUABSA-N. The full InChI is InChI=1S/C30H29N2O12P/c1-19-26-25(20(2)33)29(34)31(26)27(30(35)39-18-17-21-13-15-22(16-14-21)32(36)37)28(19)42-45(38,43-40-23-9-5-3-6-10-23)44-41-24-11-7-4-8-12-24/h3-16,19-20,25-26,33H,17-18H2,1-2H3/t19-,20-,25-,26+/m1/s1.

What are the key properties of 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 640.54 g/mol, XLogP of 4.90, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 89456492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).