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

C20H23ClFN3O5S — CID 59543626

IUPACtert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H23ClFN3O5S/c1-19(2,3)30-18(27)25-10-13(9-15(25)17(26)24-20(11-23)6-7-20)31(28,29)16-5-4-12(22)8-14(16)21/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,24,26)/t13-,15+/m1/s1
InChIKeyDTVJEYIESJTRBW-HIFRSBDPSA-N
MW471.94 g/mol
LogP2.80
Rot. Bonds4

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

tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59543626) 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-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59543626
Molecular FormulaC20H23ClFN3O5S
Molecular Weight471.94 g/mol
Exact Mass471.10
IUPAC Nametert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H23ClFN3O5S/c1-19(2,3)30-18(27)25-10-13(9-15(25)17(26)24-20(11-23)6-7-20)31(28,29)16-5-4-12(22)8-14(16)21/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,24,26)/t13-,15+/m1/s1
InChIKeyDTVJEYIESJTRBW-HIFRSBDPSA-N
XLogP2.80
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59543626) is tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DTVJEYIESJTRBW-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H23ClFN3O5S/c1-19(2,3)30-18(27)25-10-13(9-15(25)17(26)24-20(11-23)6-7-20)31(28,29)16-5-4-12(22)8-14(16)21/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,24,26)/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 2.80, 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)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59543626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).