tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C25H25F8NO5S — CID 118207936

About tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 118207936) has the molecular formula C25H25F8NO5S and a molecular weight of 603.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
• PubChem CID: 118207936
• Molecular Formula: C25H25F8NO5S
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.13
• IUPAC Name: tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
• SMILES: COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)OC(C)(C)C)C2)cc1F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H25F8NO5S/c1-21(2,3)39-20(35)34-12-11-22(14-34,40(36,37)17-8-6-16(26)7-9-17)15-5-10-18(19(27)13-15)23(38-4,24(28,29)30)25(31,32)33/h5-10,13H,11-12,14H2,1-4H3/t22-/m0/s1
• InChIKey: AZPXMDDULDUPTC-QFIPXVFZSA-N
• XLogP: 6.24
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 118207936) is tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)OC(C)(C)C)C2)cc1F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?

The InChIKey is AZPXMDDULDUPTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F8NO5S/c1-21(2,3)39-20(35)34-12-11-22(14-34,40(36,37)17-8-6-16(26)7-9-17)15-5-10-18(19(27)13-15)23(38-4,24(28,29)30)25(31,32)33/h5-10,13H,11-12,14H2,1-4H3/t22-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 603.53 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118207936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).