methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate

C12H12INO3 — CID 168694888

IUPACmethyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2I)C1
InChIInChI=1S/C12H12INO3/c1-17-12(16)8-6-11(15)14(7-8)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3
InChIKeyIMZMYQZQPQMCPG-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.82
Rot. Bonds2

About methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694888) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694888
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Namemethyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2I)C1
InChIInChI=1S/C12H12INO3/c1-17-12(16)8-6-11(15)14(7-8)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3
InChIKeyIMZMYQZQPQMCPG-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.82
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

methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl 1-[2-(1-hydroxyethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692598
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 5-oxo-1-(2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 168692995
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692876

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694888) is methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccccc2I)C1.
What is the InChIKey of methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IMZMYQZQPQMCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-17-12(16)8-6-11(15)14(7-8)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 345.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).