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

C33H35NO5S — CID 132521822

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

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521822) has the molecular formula C33H35NO5S and a molecular weight of 557.71 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
• PubChem CID: 132521822
• Molecular Formula: C33H35NO5S
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.22
• IUPAC Name: tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-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]2c1cccc2ccccc12
• InChI: InChI=1S/C33H35NO5S/c1-22-17-19-25(20-18-22)40(37,38)34-29(31(36)39-32(3,4)5)28-16-7-6-10-21-33(28,23(2)35)30(34)27-15-11-13-24-12-8-9-14-26(24)27/h6-15,17-21,28-30H,16H2,1-5H3/t28-,29+,30+,33+/m1/s1
• InChIKey: WIUGJNGBWXFDND-XHKFQDSHSA-N
• XLogP: 6.31
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.31
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-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521822) is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

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

The canonical SMILES for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-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]2c1cccc2ccccc12.

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

The InChIKey is WIUGJNGBWXFDND-XHKFQDSHSA-N. The full InChI is InChI=1S/C33H35NO5S/c1-22-17-19-25(20-18-22)40(37,38)34-29(31(36)39-32(3,4)5)28-16-7-6-10-21-33(28,23(2)35)30(34)27-15-11-13-24-12-8-9-14-26(24)27/h6-15,17-21,28-30H,16H2,1-5H3/t28-,29+,30+,33+/m1/s1.

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

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 557.71 g/mol, XLogP of 6.31, 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-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).