(4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H27N2O9P — CID 11238402

About (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11238402) has the molecular formula C28H27N2O9P and a molecular weight of 566.50 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11238402
• Molecular Formula: C28H27N2O9P
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.15
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1CN2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)C[C@H]12
• InChI: InChI=1S/C28H27N2O9P/c1-19(31)24-17-29-25(24)16-26(27(29)28(32)36-18-20-12-14-21(15-13-20)30(33)34)39-40(35,37-22-8-4-2-5-9-22)38-23-10-6-3-7-11-23/h2-15,19,24-25,31H,16-18H2,1H3/t19-,24-,25-/m1/s1
• InChIKey: FXRDQGPNRZCDTD-UKDVSSAZSA-N
• XLogP: 5.22
• TPSA: 137.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	5.22
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11238402) is (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1CN2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)C[C@H]12.

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

The InChIKey is FXRDQGPNRZCDTD-UKDVSSAZSA-N. The full InChI is InChI=1S/C28H27N2O9P/c1-19(31)24-17-29-25(24)16-26(27(29)28(32)36-18-20-12-14-21(15-13-20)30(33)34)39-40(35,37-22-8-4-2-5-9-22)38-23-10-6-3-7-11-23/h2-15,19,24-25,31H,16-18H2,1H3/t19-,24-,25-/m1/s1.

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

(4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 566.50 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11238402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).