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

C21H24F3N3O5S — CID 59543579

IUPACtert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24F3N3O5S/c1-19(2,3)32-18(29)27-11-13(10-15(27)17(28)26-20(12-25)8-9-20)33(30,31)16-7-5-4-6-14(16)21(22,23)24/h4-7,13,15H,8-11H2,1-3H3,(H,26,28)/t13-,15-/m0/s1
InChIKeyOZYYWHFZTWCSKJ-ZFWWWQNUSA-N
MW487.50 g/mol
LogP3.03
Rot. Bonds4

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

tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 59543579) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID59543579
Molecular FormulaC21H24F3N3O5S
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Nametert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24F3N3O5S/c1-19(2,3)32-18(29)27-11-13(10-15(27)17(28)26-20(12-25)8-9-20)33(30,31)16-7-5-4-6-14(16)21(22,23)24/h4-7,13,15H,8-11H2,1-3H3,(H,26,28)/t13-,15-/m0/s1
InChIKeyOZYYWHFZTWCSKJ-ZFWWWQNUSA-N
XLogP3.03
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 59543579) is tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is OZYYWHFZTWCSKJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c1-19(2,3)32-18(29)27-11-13(10-15(27)17(28)26-20(12-25)8-9-20)33(30,31)16-7-5-4-6-14(16)21(22,23)24/h4-7,13,15H,8-11H2,1-3H3,(H,26,28)/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 487.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59543579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).