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

C21H26ClN3O5S — CID 87142975

IUPACtert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26ClN3O5S/c1-13-9-14(22)5-8-18(13)31(28,29)16-10-17(19(26)25(12-23)15-6-7-15)24(11-16)20(27)30-21(2,3)4/h5,8-9,15-17H,6-7,10-11H2,1-4H3/t16-,17+/m1/s1
InChIKeyLJZJJJKHSGRRNB-SJORKVTESA-N
MW467.98 g/mol
LogP3.27
Rot. Bonds4

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

tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 87142975) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID87142975
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Nametert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26ClN3O5S/c1-13-9-14(22)5-8-18(13)31(28,29)16-10-17(19(26)25(12-23)15-6-7-15)24(11-16)20(27)30-21(2,3)4/h5,8-9,15-17H,6-7,10-11H2,1-4H3/t16-,17+/m1/s1
InChIKeyLJZJJJKHSGRRNB-SJORKVTESA-N
XLogP3.27
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.27
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

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87143005
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87142860
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142937
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142784
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
CID 87143037
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770578
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66772312
tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75246262
(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 87142975) is tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(Cl)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LJZJJJKHSGRRNB-SJORKVTESA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-13-9-14(22)5-8-18(13)31(28,29)16-10-17(19(26)25(12-23)15-6-7-15)24(11-16)20(27)30-21(2,3)4/h5,8-9,15-17H,6-7,10-11H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 3.27, 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-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87142975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).