ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate

C18H24INO3S — CID 122368808

IUPACethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)C(C)(C)C)[C@H]1Cc1ccccc1I
InChIInChI=1S/C18H24INO3S/c1-5-23-17(21)14-10-11-20(24(22)18(2,3)4)16(14)12-13-8-6-7-9-15(13)19/h6-10,16H,5,11-12H2,1-4H3/t16-,24?/m0/s1
InChIKeyIEJWFPCJVVQZLF-FXIRQEPWSA-N
MW461.37 g/mol
LogP3.47
Rot. Bonds5

About ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate

ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate (PubChem CID 122368808) has the molecular formula C18H24INO3S and a molecular weight of 461.37 g/mol. Its IUPAC name is ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate
PubChem CID122368808
Molecular FormulaC18H24INO3S
Molecular Weight461.37 g/mol
Exact Mass461.05
IUPAC Nameethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)C(C)(C)C)[C@H]1Cc1ccccc1I
InChIInChI=1S/C18H24INO3S/c1-5-23-17(21)14-10-11-20(24(22)18(2,3)4)16(14)12-13-8-6-7-9-15(13)19/h6-10,16H,5,11-12H2,1-4H3/t16-,24?/m0/s1
InChIKeyIEJWFPCJVVQZLF-FXIRQEPWSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate
CID 130395842
ethyl (2S)-1-[(S)-tert-butylsulfinyl]-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
CID 164681560
ethyl 9-hydroxy-6,9-dihydropyrido[1,2-a]indole-8-carboxylate
CID 162407205
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727471
ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
CID 134953429
(2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885503
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 162124605
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate (CID 122368808) is ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)C(C)(C)C)[C@H]1Cc1ccccc1I.
What is the InChIKey of ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is IEJWFPCJVVQZLF-FXIRQEPWSA-N. The full InChI is InChI=1S/C18H24INO3S/c1-5-23-17(21)14-10-11-20(24(22)18(2,3)4)16(14)12-13-8-6-7-9-15(13)19/h6-10,16H,5,11-12H2,1-4H3/t16-,24?/m0/s1.
What are the key properties of ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 461.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-tert-butylsulfinyl-2-[(2-iodophenyl)methyl]-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 122368808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).