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

C29H32ClNO5S — CID 132521814

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

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521814) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-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-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
• PubChem CID: 132521814
• Molecular Formula: C29H32ClNO5S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.17
• IUPAC Name: tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-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]2c1cccc(Cl)c1
• InChI: InChI=1S/C29H32ClNO5S/c1-19-13-15-23(16-14-19)37(34,35)31-25(27(33)36-28(3,4)5)24-12-7-6-8-17-29(24,20(2)32)26(31)21-10-9-11-22(30)18-21/h6-11,13-18,24-26H,12H2,1-5H3/t24-,25+,26+,29+/m1/s1
• InChIKey: HSKDJKYZLYPHOS-NVGWLYTESA-N
• XLogP: 5.81
• 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	542.10
LogP ≤ 5	5.81
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-(3-chlorophenyl)-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-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521814) is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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]2c1cccc(Cl)c1.

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

The InChIKey is HSKDJKYZLYPHOS-NVGWLYTESA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-19-13-15-23(16-14-19)37(34,35)31-25(27(33)36-28(3,4)5)24-12-7-6-8-17-29(24,20(2)32)26(31)21-10-9-11-22(30)18-21/h6-11,13-18,24-26H,12H2,1-5H3/t24-,25+,26+,29+/m1/s1.

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

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 542.10 g/mol, XLogP of 5.81, 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-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).