tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate

C22H23F2NO2 — CID 58641182

IUPACtert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(C)c1ccccc1
InChIInChI=1S/C22H23F2NO2/c1-21(2,3)27-20(26)25-14-15(18-12-17(23)10-11-19(18)24)13-22(25,4)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3/t22-/m0/s1
InChIKeyNWPFYPFGJAWASQ-QFIPXVFZSA-N
MW371.43 g/mol
LogP5.51
Rot. Bonds2

About tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate

tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate (PubChem CID 58641182) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate
PubChem CID58641182
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nametert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(C)c1ccccc1
InChIInChI=1S/C22H23F2NO2/c1-21(2,3)27-20(26)25-14-15(18-12-17(23)10-11-19(18)24)13-22(25,4)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3/t22-/m0/s1
InChIKeyNWPFYPFGJAWASQ-QFIPXVFZSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate (CID 58641182) is tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(C)c1ccccc1.
What is the InChIKey of tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate?
The InChIKey is NWPFYPFGJAWASQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-21(2,3)27-20(26)25-14-15(18-12-17(23)10-11-19(18)24)13-22(25,4)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate?
tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(2,5-difluorophenyl)-5-methyl-5-phenyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 58641182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).