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

C19H22F3N3O5S — CID 87143426

IUPACtert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCN(C#N)C(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3N3O5S/c1-18(2,3)30-17(27)25-10-12(9-14(25)16(26)24(4)11-23)31(28,29)15-8-6-5-7-13(15)19(20,21)22/h5-8,12,14H,9-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyAKIPIGJQMZUUPA-OCCSQVGLSA-N
MW461.46 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 87143426) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID87143426
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Nametert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCN(C#N)C(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3N3O5S/c1-18(2,3)30-17(27)25-10-12(9-14(25)16(26)24(4)11-23)31(28,29)15-8-6-5-7-13(15)19(20,21)22/h5-8,12,14H,9-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyAKIPIGJQMZUUPA-OCCSQVGLSA-N
XLogP2.80
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
CID 139056761
(2S,4R)-1-(1-methyl-piperidine-4-carbonyl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid cyanomethyl-amide
CID 46947016
(2S,4R)-1-acetyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947411
(2S,4R)-1-(2,2,2-trifluoro-acetyl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947412
(2S,4R)-1-propionyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947784
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543501
(2S,4R)-2-(cyanomethyl-carbamoyl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-1-carboxylic acid cyclopentyl ester
CID 59543518
tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 59543579
(2S,4R)-1-formyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543583
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
CID 59543585
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543697
tert-butyl (2S,4R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 59543699

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 87143426) is tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CN(C#N)C(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is AKIPIGJQMZUUPA-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-18(2,3)30-17(27)25-10-12(9-14(25)16(26)24(4)11-23)31(28,29)15-8-6-5-7-13(15)19(20,21)22/h5-8,12,14H,9-10H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 461.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87143426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).