tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C22H26F3N3O5S — CID 59543699

IUPACtert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]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)NC(C#N)C1CC1
InChIInChI=1S/C22H26F3N3O5S/c1-21(2,3)33-20(30)28-12-14(10-17(28)19(29)27-16(11-26)13-8-9-13)34(31,32)18-7-5-4-6-15(18)22(23,24)25/h4-7,13-14,16-17H,8-10,12H2,1-3H3,(H,27,29)/t14-,16?,17+/m1/s1
InChIKeyYFQOIXBZVAHZLT-AQYZNVCMSA-N
MW501.53 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 59543699) has the molecular formula C22H26F3N3O5S and a molecular weight of 501.53 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID59543699
Molecular FormulaC22H26F3N3O5S
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC Nametert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]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)NC(C#N)C1CC1
InChIInChI=1S/C22H26F3N3O5S/c1-21(2,3)33-20(30)28-12-14(10-17(28)19(29)27-16(11-26)13-8-9-13)34(31,32)18-7-5-4-6-15(18)22(23,24)25/h4-7,13-14,16-17H,8-10,12H2,1-3H3,(H,27,29)/t14-,16?,17+/m1/s1
InChIKeyYFQOIXBZVAHZLT-AQYZNVCMSA-N
XLogP3.28
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.28
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-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
CID 78225550
(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-(Iminomethyl)cyclopropyl]-4-[2-(Trifluoromethyl)phenyl]sulfonyl-Pyrrolidine-2-Carboxamide
CID 78225551
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71819707
N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 139033501
N-(1-cyanocyclopropyl)-1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945022
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 59543699) is tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]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)NC(C#N)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is YFQOIXBZVAHZLT-AQYZNVCMSA-N. The full InChI is InChI=1S/C22H26F3N3O5S/c1-21(2,3)33-20(30)28-12-14(10-17(28)19(29)27-16(11-26)13-8-9-13)34(31,32)18-7-5-4-6-15(18)22(23,24)25/h4-7,13-14,16-17H,8-10,12H2,1-3H3,(H,27,29)/t14-,16?,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 3.28, 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-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59543699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).