tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

C29H32BrNO5S — CID 132521812

About tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521812) has the molecular formula C29H32BrNO5S and a molecular weight of 586.55 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
• PubChem CID: 132521812
• Molecular Formula: C29H32BrNO5S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.12
• IUPAC Name: tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
• SMILES: CC(=O)[C@@]12C=CC=CC[C@@H]1[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(Br)cc1
• InChI: InChI=1S/C29H32BrNO5S/c1-19-10-16-23(17-11-19)37(34,35)31-25(27(33)36-28(3,4)5)24-9-7-6-8-18-29(24,20(2)32)26(31)21-12-14-22(30)15-13-21/h6-8,10-18,24-26H,9H2,1-5H3/t24-,25+,26+,29+/m1/s1
• InChIKey: JCQBBEHFOUWIFF-NVGWLYTESA-N
• XLogP: 5.92
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521812) is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is CC(=O)[C@@]12C=CC=CC[C@@H]1[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(Br)cc1.

What is the InChIKey of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?

The InChIKey is JCQBBEHFOUWIFF-NVGWLYTESA-N. The full InChI is InChI=1S/C29H32BrNO5S/c1-19-10-16-23(17-11-19)37(34,35)31-25(27(33)36-28(3,4)5)24-9-7-6-8-18-29(24,20(2)32)26(31)21-12-14-22(30)15-13-21/h6-8,10-18,24-26H,9H2,1-5H3/t24-,25+,26+,29+/m1/s1.

What are the key properties of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 586.55 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).