methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C15H18INO3 — CID 50880504

IUPACmethyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cc(N2CC(C(=O)OC)CC2=O)cc(C)c1I
InChIInChI=1S/C15H18INO3/c1-4-10-6-12(5-9(2)14(10)16)17-8-11(7-13(17)18)15(19)20-3/h5-6,11H,4,7-8H2,1-3H3
InChIKeyVMRFLSDVBKATJB-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.69
Rot. Bonds3

About methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 50880504) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID50880504
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Namemethyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cc(N2CC(C(=O)OC)CC2=O)cc(C)c1I
InChIInChI=1S/C15H18INO3/c1-4-10-6-12(5-9(2)14(10)16)17-8-11(7-13(17)18)15(19)20-3/h5-6,11H,4,7-8H2,1-3H3
InChIKeyVMRFLSDVBKATJB-UHFFFAOYSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-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 (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068742
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
1-(4-bromo-3-ethyl-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50880480
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
methyl (3R)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 125424343
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 50880504) is methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cc(N2CC(C(=O)OC)CC2=O)cc(C)c1I.
What is the InChIKey of methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VMRFLSDVBKATJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-4-10-6-12(5-9(2)14(10)16)17-8-11(7-13(17)18)15(19)20-3/h5-6,11H,4,7-8H2,1-3H3.
What are the key properties of methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 387.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50880504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).