(4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H32N2O6SSi — CID 67741716

About (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67741716) has the molecular formula C23H32N2O6SSi and a molecular weight of 492.67 g/mol. Its IUPAC name is (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67741716
• Molecular Formula: C23H32N2O6SSi
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.18
• IUPAC Name: (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCc3ccc([N+](=O)[O-])cc3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C23H32N2O6SSi/c1-13-18-17(14(2)31-33(6,7)23(3,4)5)21(26)24(18)19(22(27)28)20(13)32-12-15-8-10-16(11-9-15)25(29)30/h8-11,13-14,17-18H,12H2,1-7H3,(H,27,28)/t13-,14-,17?,18+/m1/s1
• InChIKey: UCOHJQZLRTWTPW-HSADMQBASA-N
• XLogP: 5.01
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67741716) is (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCc3ccc([N+](=O)[O-])cc3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is UCOHJQZLRTWTPW-HSADMQBASA-N. The full InChI is InChI=1S/C23H32N2O6SSi/c1-13-18-17(14(2)31-33(6,7)23(3,4)5)21(26)24(18)19(22(27)28)20(13)32-12-15-8-10-16(11-9-15)25(29)30/h8-11,13-14,17-18H,12H2,1-7H3,(H,27,28)/t13-,14-,17?,18+/m1/s1.

What are the key properties of (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 492.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67741716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).