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

C21H23F4N3O5S — CID 67278459

IUPACtert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H23F4N3O5S/c1-19(2,3)33-18(30)28-10-13(9-15(28)17(29)27-20(11-26)6-7-20)34(31,32)16-5-4-12(22)8-14(16)21(23,24)25/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,27,29)/t13-,15+/m1/s1
InChIKeyYBPKSLIYONDDFO-HIFRSBDPSA-N
MW505.49 g/mol
LogP3.17
Rot. Bonds4

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

tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 67278459) has the molecular formula C21H23F4N3O5S and a molecular weight of 505.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID67278459
Molecular FormulaC21H23F4N3O5S
Molecular Weight505.49 g/mol
Exact Mass505.13
IUPAC Nametert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H23F4N3O5S/c1-19(2,3)33-18(30)28-10-13(9-15(28)17(29)27-20(11-26)6-7-20)34(31,32)16-5-4-12(22)8-14(16)21(23,24)25/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,27,29)/t13-,15+/m1/s1
InChIKeyYBPKSLIYONDDFO-HIFRSBDPSA-N
XLogP3.17
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4R)-tert-butyl 2-((S)-1-(cyclopropylamino)-1,2-dioxopentan-3-ylcarbamoyl)-4-(2,4-dimethylphenylsulfonyl)pyrrolidine-1-carboxylate
CID 71577130
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577053
ethyl 4-(2-((2S,4R)-2-(1-cyanocyclopropylcarbamoyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712179
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71819707
N-(1-cyanocyclopropyl)-1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945022
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 46945612
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 46946026
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946029
(2S,4R)-1-cyclohexanecarbonyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46946410
(2S,4R)-4-(2-trifluoromethyl-benzenesulfonyl)-1-(4-trifluoromethyl-cyclohexanecarbonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46946412

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 67278459) is tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(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-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is YBPKSLIYONDDFO-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H23F4N3O5S/c1-19(2,3)33-18(30)28-10-13(9-15(28)17(29)27-20(11-26)6-7-20)34(31,32)16-5-4-12(22)8-14(16)21(23,24)25/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,27,29)/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 3.17, 4 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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67278459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).