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

C23H30N2O7SSi — CID 154202155

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

(4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154202155) has the molecular formula C23H30N2O7SSi and a molecular weight of 506.65 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 154202155
• Molecular Formula: C23H30N2O7SSi
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.15
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=CCO)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/C23H30N2O7SSi/c1-14(10-11-26)33-19-12-18-20(15(2)32-34(3,4)5)22(27)24(18)21(19)23(28)31-13-16-6-8-17(9-7-16)25(29)30/h6-10,15,18,20,26H,11-13H2,1-5H3/t15-,18-,20-/m1/s1
• InChIKey: VSKMBARVOASMNW-XFQXTVEOSA-N
• XLogP: 3.95
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154202155) is (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=CCO)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,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is VSKMBARVOASMNW-XFQXTVEOSA-N. The full InChI is InChI=1S/C23H30N2O7SSi/c1-14(10-11-26)33-19-12-18-20(15(2)32-34(3,4)5)22(27)24(18)21(19)23(28)31-13-16-6-8-17(9-7-16)25(29)30/h6-10,15,18,20,26H,11-13H2,1-5H3/t15-,18-,20-/m1/s1.

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

(4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154202155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).