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

C24H23F8NO5S — CID 118208011

IUPACtert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H23F8NO5S/c1-20(2,3)38-19(34)33-11-10-21(13-33,39(36,37)16-7-5-15(25)6-8-16)14-4-9-17(18(26)12-14)22(35,23(27,28)29)24(30,31)32/h4-9,12,35H,10-11,13H2,1-3H3/t21-/m0/s1
InChIKeyNXXWXXZMIVRHGF-NRFANRHFSA-N
MW589.50 g/mol
LogP5.59
Rot. Bonds4

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

tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 118208011) has the molecular formula C24H23F8NO5S and a molecular weight of 589.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID118208011
Molecular FormulaC24H23F8NO5S
Molecular Weight589.50 g/mol
Exact Mass589.12
IUPAC Nametert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H23F8NO5S/c1-20(2,3)38-19(34)33-11-10-21(13-33,39(36,37)16-7-5-15(25)6-8-16)14-4-9-17(18(26)12-14)22(35,23(27,28)29)24(30,31)32/h4-9,12,35H,10-11,13H2,1-3H3/t21-/m0/s1
InChIKeyNXXWXXZMIVRHGF-NRFANRHFSA-N
XLogP5.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-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-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 118208011) is tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-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-hydroxypropan-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-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is NXXWXXZMIVRHGF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23F8NO5S/c1-20(2,3)38-19(34)33-11-10-21(13-33,39(36,37)16-7-5-15(25)6-8-16)14-4-9-17(18(26)12-14)22(35,23(27,28)29)24(30,31)32/h4-9,12,35H,10-11,13H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 589.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 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-hydroxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).