tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate

C22H29NO6S — CID 11476051

IUPACtert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate
SMILESC=CC[C@](C)(C(=O)N1C(=O)CC[C@H]1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO6S/c1-7-14-22(6,30(27,28)16-10-8-15(2)9-11-16)20(26)23-17(12-13-18(23)24)19(25)29-21(3,4)5/h7-11,17H,1,12-14H2,2-6H3/t17-,22+/m0/s1
InChIKeyYSIMYIHBNYSWPB-HTAPYJJXSA-N
MW435.54 g/mol
LogP2.96
Rot. Bonds6

About tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11476051) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11476051
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nametert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate
SMILESC=CC[C@](C)(C(=O)N1C(=O)CC[C@H]1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO6S/c1-7-14-22(6,30(27,28)16-10-8-15(2)9-11-16)20(26)23-17(12-13-18(23)24)19(25)29-21(3,4)5/h7-11,17H,1,12-14H2,2-6H3/t17-,22+/m0/s1
InChIKeyYSIMYIHBNYSWPB-HTAPYJJXSA-N
XLogP2.96
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050239
2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
CID 12050240
4-(Toluene-4-sulfonyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 13425771
1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-(((4-methylphenyl)sulfonyl)oxy)-1,2-pyrrolidinedicarboxylate
CID 13425772
N-[(2R)-2-(4-toluenesulfonyloxy)propionyl]-L-proline t-butyl ester
CID 86595721
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772903
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772934
1-O-tert-butyl 2-O-methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 77229919
(2R,4R)-1-(3-oxo-butyryl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86646843
(2S,4R)-1-(3-oxo-butyryl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86646859

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate (CID 11476051) is tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate is C=CC[C@](C)(C(=O)N1C(=O)CC[C@H]1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YSIMYIHBNYSWPB-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-7-14-22(6,30(27,28)16-10-8-15(2)9-11-16)20(26)23-17(12-13-18(23)24)19(25)29-21(3,4)5/h7-11,17H,1,12-14H2,2-6H3/t17-,22+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11476051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).