(4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H29N5O6SSi — CID 154297397

About (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154297397) has the molecular formula C23H29N5O6SSi and a molecular weight of 531.67 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 154297397
• Molecular Formula: C23H29N5O6SSi
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.16
• IUPAC Name: (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=CCN=[N+]=[N-])SC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1
• InChI: InChI=1S/C23H29N5O6SSi/c1-14(10-11-25-26-24)35-19-12-18-20(15(2)34-36(3,4)5)22(29)27(18)21(19)23(30)33-13-16-6-8-17(9-7-16)28(31)32/h6-10,15,18,20H,11-13H2,1-5H3/t15-,18+,20-/m0/s1
• InChIKey: MEHWWYJJQBMENV-CVAIRZPRSA-N
• XLogP: 5.27
• TPSA: 147.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154297397) is (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=CCN=[N+]=[N-])SC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is MEHWWYJJQBMENV-CVAIRZPRSA-N. The full InChI is InChI=1S/C23H29N5O6SSi/c1-14(10-11-25-26-24)35-19-12-18-20(15(2)34-36(3,4)5)22(29)27(18)21(19)23(30)33-13-16-6-8-17(9-7-16)28(31)32/h6-10,15,18,20H,11-13H2,1-5H3/t15-,18+,20-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 531.67 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154297397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).