tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate

C22H31F3N2O7S2 — CID 25034443

IUPACtert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H31F3N2O7S2/c1-14(2)17(26-36(32,33)22(23,24)25)13-21(19(29)34-20(4,5)6)11-12-27(18(21)28)35(30,31)16-9-7-15(3)8-10-16/h7-10,14,17,26H,11-13H2,1-6H3/t17-,21+/m1/s1
InChIKeySWBOERIWAJMKFJ-UTKZUKDTSA-N
MW556.63 g/mol
LogP3.10
Rot. Bonds8

About tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate

tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 25034443) has the molecular formula C22H31F3N2O7S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate
PubChem CID25034443
Molecular FormulaC22H31F3N2O7S2
Molecular Weight556.63 g/mol
Exact Mass556.15
IUPAC Nametert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H31F3N2O7S2/c1-14(2)17(26-36(32,33)22(23,24)25)13-21(19(29)34-20(4,5)6)11-12-27(18(21)28)35(30,31)16-9-7-15(3)8-10-16/h7-10,14,17,26H,11-13H2,1-6H3/t17-,21+/m1/s1
InChIKeySWBOERIWAJMKFJ-UTKZUKDTSA-N
XLogP3.10
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate
CID 69461064
Ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11844127
Ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 11844371
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate
CID 46946502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate (CID 25034443) is tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@@](C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)(C(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is SWBOERIWAJMKFJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H31F3N2O7S2/c1-14(2)17(26-36(32,33)22(23,24)25)13-21(19(29)34-20(4,5)6)11-12-27(18(21)28)35(30,31)16-9-7-15(3)8-10-16/h7-10,14,17,26H,11-13H2,1-6H3/t17-,21+/m1/s1.
What are the key properties of tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate?
tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 25034443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).