[(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C28H27Cl2N3O6S — CID 139558539

About [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

[(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 139558539) has the molecular formula C28H27Cl2N3O6S and a molecular weight of 604.51 g/mol. Its IUPAC name is [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• PubChem CID: 139558539
• Molecular Formula: C28H27Cl2N3O6S
• Molecular Weight: 604.51 g/mol
• Exact Mass: 603.10
• IUPAC Name: [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• SMILES: CS(=O)(=O)NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(OC(=O)c2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1
• InChI: InChI=1S/C28H27Cl2N3O6S/c1-40(36,37)32-27(34)16-7-9-17(10-8-16)33-18-11-12-19(33)14-20(13-18)38-28(35)24-25(31-39-26(24)15-5-6-15)23-21(29)3-2-4-22(23)30/h2-4,7-10,15,18-20H,5-6,11-14H2,1H3,(H,32,34)/t18-,19+,20?
• InChIKey: WJRPJSOTHIGQQQ-YOFSQIOKSA-N
• XLogP: 5.57
• TPSA: 118.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The IUPAC name of [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 139558539) is [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The canonical SMILES for [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is CS(=O)(=O)NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(OC(=O)c2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1.

What is the InChIKey of [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

The InChIKey is WJRPJSOTHIGQQQ-YOFSQIOKSA-N. The full InChI is InChI=1S/C28H27Cl2N3O6S/c1-40(36,37)32-27(34)16-7-9-17(10-8-16)33-18-11-12-19(33)14-20(13-18)38-28(35)24-25(31-39-26(24)15-5-6-15)23-21(29)3-2-4-22(23)30/h2-4,7-10,15,18-20H,5-6,11-14H2,1H3,(H,32,34)/t18-,19+,20?.

What are the key properties of [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?

[(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 604.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).