methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C17H22INO5S — CID 50940565

IUPACmethyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCO)/C(=C(/C)I)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22INO5S/c1-11-4-6-13(7-5-11)25(22,23)19-10-15(12(2)18)14(8-9-20)16(19)17(21)24-3/h4-7,14,16,20H,8-10H2,1-3H3/b15-12-/t14-,16-/m0/s1
InChIKeySCRUHSIPOANCMW-USPZYKGHSA-N
MW479.34 g/mol
LogP2.25
Rot. Bonds5

About methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 50940565) has the molecular formula C17H22INO5S and a molecular weight of 479.34 g/mol. Its IUPAC name is methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID50940565
Molecular FormulaC17H22INO5S
Molecular Weight479.34 g/mol
Exact Mass479.03
IUPAC Namemethyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCO)/C(=C(/C)I)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22INO5S/c1-11-4-6-13(7-5-11)25(22,23)19-10-15(12(2)18)14(8-9-20)16(19)17(21)24-3/h4-7,14,16,20H,8-10H2,1-3H3/b15-12-/t14-,16-/m0/s1
InChIKeySCRUHSIPOANCMW-USPZYKGHSA-N
XLogP2.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 177452495
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 50940565) is methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](CCO)/C(=C(/C)I)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SCRUHSIPOANCMW-USPZYKGHSA-N. The full InChI is InChI=1S/C17H22INO5S/c1-11-4-6-13(7-5-11)25(22,23)19-10-15(12(2)18)14(8-9-20)16(19)17(21)24-3/h4-7,14,16,20H,8-10H2,1-3H3/b15-12-/t14-,16-/m0/s1.
What are the key properties of methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50940565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).