sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C45H48N5NaO12 — CID 158057763

About sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158057763) has the molecular formula C45H48N5NaO12 and a molecular weight of 873.89 g/mol. Its IUPAC name is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 158057763
• Molecular Formula: C45H48N5NaO12
• Molecular Weight: 873.89 g/mol
• Exact Mass: 873.32
• IUPAC Name: sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(N4CCOCC4)cc3)C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(N4CCOCC4)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C26H27N3O7.C19H22N2O5.Na/c1-16(30)23-22-14-21(18-4-8-19(9-5-18)27-10-12-35-13-11-27)24(28(22)25(23)31)26(32)36-15-17-2-6-20(7-3-17)29(33)34;1-11(22)16-15-10-14(17(19(24)25)21(15)18(16)23)12-2-4-13(5-3-12)20-6-8-26-9-7-20;/h2-9,16,22-23,30H,10-15H2,1H3;2-5,11,15-16,22H,6-10H2,1H3,(H,24,25);/q;;+1/p-1/t16-,22-,23-;11-,15-,16-;/m11./s1
• InChIKey: FKGTUDBQDJZKIO-KBCKNOAXSA-M
• XLogP: -0.90
• TPSA: 215.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.89
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158057763) is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(N4CCOCC4)cc3)C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(N4CCOCC4)cc3)C[C@H]12.[Na+].

What is the InChIKey of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is FKGTUDBQDJZKIO-KBCKNOAXSA-M. The full InChI is InChI=1S/C26H27N3O7.C19H22N2O5.Na/c1-16(30)23-22-14-21(18-4-8-19(9-5-18)27-10-12-35-13-11-27)24(28(22)25(23)31)26(32)36-15-17-2-6-20(7-3-17)29(33)34;1-11(22)16-15-10-14(17(19(24)25)21(15)18(16)23)12-2-4-13(5-3-12)20-6-8-26-9-7-20;/h2-9,16,22-23,30H,10-15H2,1H3;2-5,11,15-16,22H,6-10H2,1H3,(H,24,25);/q;;+1/p-1/t16-,22-,23-;11-,15-,16-;/m11./s1.

What are the key properties of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 873.89 g/mol, XLogP of -0.90, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158057763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).