[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate

C22H23NO5S — CID 134924726

IUPAC[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate
SMILESC=C(C(C)=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO5S/c1-15-9-11-19(12-10-15)29(26,27)23-14-13-20(21(23)16(2)17(3)24)28-22(25)18-7-5-4-6-8-18/h4-12,20-21H,2,13-14H2,1,3H3/t20-,21+/m0/s1
InChIKeyOJNZNBUXFVJHLB-LEWJYISDSA-N
MW413.50 g/mol
LogP3.13
Rot. Bonds6

About [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate

[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate (PubChem CID 134924726) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate
PubChem CID134924726
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate
SMILESC=C(C(C)=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO5S/c1-15-9-11-19(12-10-15)29(26,27)23-14-13-20(21(23)16(2)17(3)24)28-22(25)18-7-5-4-6-8-18/h4-12,20-21H,2,13-14H2,1,3H3/t20-,21+/m0/s1
InChIKeyOJNZNBUXFVJHLB-LEWJYISDSA-N
XLogP3.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
[2-[(Dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
CID 2997781
4-(3-Phenyl-acryloyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569024
phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 15945420
Ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate
CID 1460022
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] benzoate
CID 2640600
(1-Methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate;hydrochloride
CID 16239052
4-Benzoyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid methyl ester
CID 44569010
4-(4-Chloro-benzoyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569011
1-Benzenesulfonyl-4-benzoyloxy-pyrrolidine-2-carboxylicacid methyl ester
CID 44569036
1-Benzenesulfonyl-4-(4-chloro-benzoyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569037
4-Benzoyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylicacid methyl ester
CID 44569059

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate?
The IUPAC name of [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate (CID 134924726) is [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate is C=C(C(C)=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate?
The InChIKey is OJNZNBUXFVJHLB-LEWJYISDSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15-9-11-19(12-10-15)29(26,27)23-14-13-20(21(23)16(2)17(3)24)28-22(25)18-7-5-4-6-8-18/h4-12,20-21H,2,13-14H2,1,3H3/t20-,21+/m0/s1.
What are the key properties of [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate?
[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 134924726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).