tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate

C20H23F2N3O3S — CID 87142836

IUPACtert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccc(F)cc2F)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C20H23F2N3O3S/c1-20(2,3)28-19(27)24-10-14(29-17-7-4-12(21)8-15(17)22)9-16(24)18(26)25(11-23)13-5-6-13/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyDOTNTVCCEQBREY-ZBFHGGJFSA-N
MW423.49 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 87142836) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
PubChem CID87142836
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccc(F)cc2F)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C20H23F2N3O3S/c1-20(2,3)28-19(27)24-10-14(29-17-7-4-12(21)8-15(17)22)9-16(24)18(26)25(11-23)13-5-6-13/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyDOTNTVCCEQBREY-ZBFHGGJFSA-N
XLogP3.91
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)acetamide
CID 72130104
tert-butyl (2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 57968575
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 59543589
(2S,4R)-2-(1-cyano-cyclopropylcarbamoyl)-4-(2,4-difluoro-phenylsulfanyl)-pyrrolidine-1-carboxylic acid t-butyl ester
CID 67278268
Tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72322041
tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87142753
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142913
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 87142925
tert-butyl (2S,4S)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142951
tert-butyl (2S,4R)-2-[cyano(methyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87143426
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87144957
(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
CID 87145272

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate (CID 87142836) is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Sc2ccc(F)cc2F)C[C@H]1C(=O)N(C#N)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is DOTNTVCCEQBREY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-20(2,3)28-19(27)24-10-14(29-17-7-4-12(21)8-15(17)22)9-16(24)18(26)25(11-23)13-5-6-13/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87142836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).