[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C30H44F2N2O3S — CID 86607405

About [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 86607405) has the molecular formula C30H44F2N2O3S and a molecular weight of 550.76 g/mol. Its IUPAC name is [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 86607405
• Molecular Formula: C30H44F2N2O3S
• Molecular Weight: 550.76 g/mol
• Exact Mass: 550.30
• IUPAC Name: [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: CC(C)(C)N1C[C@H](C(=O)N2C3CCC2CC(CS(C)(=O)=O)(C2CCCCC2)C3)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C30H44F2N2O3S/c1-29(2,3)33-17-25(24-13-10-21(31)14-27(24)32)26(18-33)28(35)34-22-11-12-23(34)16-30(15-22,19-38(4,36)37)20-8-6-5-7-9-20/h10,13-14,20,22-23,25-26H,5-9,11-12,15-19H2,1-4H3/t22?,23?,25-,26-,30?/m0/s1
• InChIKey: VBJVSYUAGSOXHG-ZALJRTIWSA-N
• XLogP: 5.54
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.76
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 86607405) is [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)(C)N1C[C@H](C(=O)N2C3CCC2CC(CS(C)(=O)=O)(C2CCCCC2)C3)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is VBJVSYUAGSOXHG-ZALJRTIWSA-N. The full InChI is InChI=1S/C30H44F2N2O3S/c1-29(2,3)33-17-25(24-13-10-21(31)14-27(24)32)26(18-33)28(35)34-22-11-12-23(34)16-30(15-22,19-38(4,36)37)20-8-6-5-7-9-20/h10,13-14,20,22-23,25-26H,5-9,11-12,15-19H2,1-4H3/t22?,23?,25-,26-,30?/m0/s1.

What are the key properties of [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 550.76 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 86607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).