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

C21H24F3N3O4S — CID 67278971

IUPACtert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccccc2OC(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-19(2,3)31-18(29)27-11-13(10-14(27)17(28)26-20(12-25)8-9-20)32-16-7-5-4-6-15(16)30-21(22,23)24/h4-7,13-14H,8-11H2,1-3H3,(H,26,28)/t13-,14+/m1/s1
InChIKeyLPQWGIBTYYUBDN-KGLIPLIRSA-N
MW471.50 g/mol
LogP4.23
Rot. Bonds5

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

tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 67278971) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate
PubChem CID67278971
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccccc2OC(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-19(2,3)31-18(29)27-11-13(10-14(27)17(28)26-20(12-25)8-9-20)32-16-7-5-4-6-15(16)30-21(22,23)24/h4-7,13-14H,8-11H2,1-3H3,(H,26,28)/t13-,14+/m1/s1
InChIKeyLPQWGIBTYYUBDN-KGLIPLIRSA-N
XLogP4.23
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate (CID 67278971) is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Sc2ccccc2OC(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]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is LPQWGIBTYYUBDN-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-19(2,3)31-18(29)27-11-13(10-14(27)17(28)26-20(12-25)8-9-20)32-16-7-5-4-6-15(16)30-21(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]sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67278971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).