tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

C20H23ClFN3O5S — CID 87142753

IUPACtert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C20H23ClFN3O5S/c1-20(2,3)30-19(27)24-10-14(9-16(24)18(26)25(11-23)13-5-6-13)31(28,29)17-7-4-12(22)8-15(17)21/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeySZLNPYPKHWMHMY-ZBFHGGJFSA-N
MW471.94 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 87142753) has the molecular formula C20H23ClFN3O5S and a molecular weight of 471.94 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID87142753
Molecular FormulaC20H23ClFN3O5S
Molecular Weight471.94 g/mol
Exact Mass471.10
IUPAC Nametert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)N(C#N)C1CC1
InChIInChI=1S/C20H23ClFN3O5S/c1-20(2,3)30-19(27)24-10-14(9-16(24)18(26)25(11-23)13-5-6-13)31(28,29)17-7-4-12(22)8-15(17)21/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeySZLNPYPKHWMHMY-ZBFHGGJFSA-N
XLogP3.10
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.10
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,4R)-1-acetyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947220
tert-butyl 4-(1-((2S,4R)-4-(2-chlorophenylsulfonyl)-2-(1-cyanocyclopropylcarbamoyl)pyrrolidine-1-carbonyl)cyclopropyl)piperazine-1-carboxylate
CID 71711170
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
CID 46946025
(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-(2,2,2-trifluoro-acetyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947223
(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543476
tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543626
(2S,4R)-1-tert-butyl 2-methyl 4-(2-chloro-4-fluorophenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771935
(S)-tert-butyl 3-(2-chloro-4-fluorophenylsulfonyl)-pyrrolidine-1-carboxylate
CID 67496058
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 67496063
1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 72321932
Tert-butyl 4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 72322076
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
CID 75246186

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 87142753) is tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)N(C#N)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SZLNPYPKHWMHMY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H23ClFN3O5S/c1-20(2,3)30-19(27)24-10-14(9-16(24)18(26)25(11-23)13-5-6-13)31(28,29)17-7-4-12(22)8-15(17)21/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)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87142753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).