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

C23H25F6N3O6S — CID 59543554

IUPACtert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F6N3O6S/c1-20(2,3)38-19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)39(35,36)17-5-4-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h4-5,8,14,16H,6-7,9-10,12H2,1-3H3,(H,31,33)/t14-,16+/m1/s1
InChIKeyUMXLIYQQBVJRDQ-ZBFHGGJFSA-N
MW585.52 g/mol
LogP3.97
Rot. Bonds6

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

tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 59543554) has the molecular formula C23H25F6N3O6S and a molecular weight of 585.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID59543554
Molecular FormulaC23H25F6N3O6S
Molecular Weight585.52 g/mol
Exact Mass585.14
IUPAC Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F6N3O6S/c1-20(2,3)38-19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)39(35,36)17-5-4-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h4-5,8,14,16H,6-7,9-10,12H2,1-3H3,(H,31,33)/t14-,16+/m1/s1
InChIKeyUMXLIYQQBVJRDQ-ZBFHGGJFSA-N
XLogP3.97
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10689339, Example 7
CID 130366169
US10689339, Example 5
CID 130366243
US10689339, Example 6
CID 130366195
US10689339, Example 38
CID 130366531
US10689339, Example 40
CID 130366578
US10689339, Example 42
CID 130382412
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 74627693
(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
CID 137348740
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543496
tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543573
(2S,4R)-4-[4-(2,2,2-Trifluoro-ethoxy)-2-trifluoromethyl-benzenesulfonyl]-1-(1-trifluoromethyl-cyclopropanecarbonyl)-pyrrolidine-2-carboxylic Acid (1-cyano-cyclopropyl)-amide
CID 59543587
tert-butyl (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 59543554) is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(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-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is UMXLIYQQBVJRDQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H25F6N3O6S/c1-20(2,3)38-19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)39(35,36)17-5-4-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h4-5,8,14,16H,6-7,9-10,12H2,1-3H3,(H,31,33)/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 585.52 g/mol, XLogP of 3.97, 6 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-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59543554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).