methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate

C23H26INO3S — CID 56958530

IUPACmethyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCS[C@]1(C(=O)OC)CC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1I
InChIInChI=1S/C23H26INO3S/c1-3-4-14-29-23(22(27)28-2)15-20(26)25(16-17-10-6-5-7-11-17)21(23)18-12-8-9-13-19(18)24/h5-13,21H,3-4,14-16H2,1-2H3/t21-,23-/m1/s1
InChIKeyOIFJIQJKLNBGFF-FYYLOGMGSA-N
MW523.44 g/mol
LogP5.21
Rot. Bonds8

About methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate

methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 56958530) has the molecular formula C23H26INO3S and a molecular weight of 523.44 g/mol. Its IUPAC name is methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID56958530
Molecular FormulaC23H26INO3S
Molecular Weight523.44 g/mol
Exact Mass523.07
IUPAC Namemethyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCS[C@]1(C(=O)OC)CC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1I
InChIInChI=1S/C23H26INO3S/c1-3-4-14-29-23(22(27)28-2)15-20(26)25(16-17-10-6-5-7-11-17)21(23)18-12-8-9-13-19(18)24/h5-13,21H,3-4,14-16H2,1-2H3/t21-,23-/m1/s1
InChIKeyOIFJIQJKLNBGFF-FYYLOGMGSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-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

methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
1-benzyl-2-(2-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pentylpyrrolidine-3-carboxamide
CID 91121742
(2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 23863767
(2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
CID 23947525
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate
CID 101414762
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate (CID 56958530) is methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate is CCCCS[C@]1(C(=O)OC)CC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1I.
What is the InChIKey of methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OIFJIQJKLNBGFF-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H26INO3S/c1-3-4-14-29-23(22(27)28-2)15-20(26)25(16-17-10-6-5-7-11-17)21(23)18-12-8-9-13-19(18)24/h5-13,21H,3-4,14-16H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 523.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-benzyl-3-butylsulfanyl-2-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 56958530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).