1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H14INO3 — CID 50880512

IUPAC1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1I
InChIInChI=1S/C13H14INO3/c1-7-3-10(4-8(2)12(7)14)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyHYCZZVYXSAWWTJ-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.35
Rot. Bonds2

About 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50880512) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50880512
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1I
InChIInChI=1S/C13H14INO3/c1-7-3-10(4-8(2)12(7)14)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyHYCZZVYXSAWWTJ-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068742
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50880504
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252
1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 50880512) is 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1I.
What is the InChIKey of 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HYCZZVYXSAWWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-7-3-10(4-8(2)12(7)14)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 359.16 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50880512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).