tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate

C21H24F3N3O6S — CID 59543754

IUPACtert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2OC(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24F3N3O6S/c1-19(2,3)33-18(29)27-11-13(10-14(27)17(28)26-20(12-25)8-9-20)34(30,31)16-7-5-4-6-15(16)32-21(22,23)24/h4-7,13-14H,8-11H2,1-3H3,(H,26,28)/t13-,14+/m1/s1
InChIKeyAMGUGBIKADDSQQ-KGLIPLIRSA-N
MW503.50 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 59543754) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID59543754
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2OC(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24F3N3O6S/c1-19(2,3)33-18(29)27-11-13(10-14(27)17(28)26-20(12-25)8-9-20)34(30,31)16-7-5-4-6-15(16)32-21(22,23)24/h4-7,13-14H,8-11H2,1-3H3,(H,26,28)/t13-,14+/m1/s1
InChIKeyAMGUGBIKADDSQQ-KGLIPLIRSA-N
XLogP2.91
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 59543754) is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2OC(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is AMGUGBIKADDSQQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-19(2,3)33-18(29)27-11-13(10-14(27)17(28)26-20(12-25)8-9-20)34(30,31)16-7-5-4-6-15(16)32-21(22,23)24/h4-7,13-14H,8-11H2,1-3H3,(H,26,28)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59543754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).