methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate

C16H22INO4S — CID 15408066

IUPACmethyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1[C@H](I)C[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22INO4S/c1-4-5-14-13(17)10-15(16(19)22-3)18(14)23(20,21)12-8-6-11(2)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyLTJFUUYXFFRSNY-ILXRZTDVSA-N
MW451.33 g/mol
LogP2.90
Rot. Bonds5

About methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate

methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate (PubChem CID 15408066) has the molecular formula C16H22INO4S and a molecular weight of 451.33 g/mol. Its IUPAC name is methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
PubChem CID15408066
Molecular FormulaC16H22INO4S
Molecular Weight451.33 g/mol
Exact Mass451.03
IUPAC Namemethyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1[C@H](I)C[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22INO4S/c1-4-5-14-13(17)10-15(16(19)22-3)18(14)23(20,21)12-8-6-11(2)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyLTJFUUYXFFRSNY-ILXRZTDVSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
CID 23244311
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139092974
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate (CID 15408066) is methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate is CCC[C@H]1[C@H](I)C[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate?
The InChIKey is LTJFUUYXFFRSNY-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H22INO4S/c1-4-5-14-13(17)10-15(16(19)22-3)18(14)23(20,21)12-8-6-11(2)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate?
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate has a molecular weight of 451.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15408066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).