tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

C25H32BrNO8S — CID 158736256

About tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 158736256) has the molecular formula C25H32BrNO8S and a molecular weight of 586.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
• PubChem CID: 158736256
• Molecular Formula: C25H32BrNO8S
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.10
• IUPAC Name: tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C25H32BrNO8S/c1-6-16-13-25(16,22(29)33-7-2)14-21(28)20-12-18(15-27(20)23(30)34-24(3,4)5)35-36(31,32)19-10-8-17(26)9-11-19/h6,8-11,16,18,20H,1,7,12-15H2,2-5H3/t16-,18+,20+,25-/m1/s1
• InChIKey: RYIVWYQKTAPEPT-JPSJHZPQSA-N
• XLogP: 4.25
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (CID 158736256) is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

The InChIKey is RYIVWYQKTAPEPT-JPSJHZPQSA-N. The full InChI is InChI=1S/C25H32BrNO8S/c1-6-16-13-25(16,22(29)33-7-2)14-21(28)20-12-18(15-27(20)23(30)34-24(3,4)5)35-36(31,32)19-10-8-17(26)9-11-19/h6,8-11,16,18,20H,1,7,12-15H2,2-5H3/t16-,18+,20+,25-/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 586.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158736256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).