1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C13H13ClINO3 — CID 113263393

IUPAC1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(Cl)ccc2I)C1
InChIInChI=1S/C13H13ClINO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-6-8(14)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyYWLXSGVAMNTOKX-UHFFFAOYSA-N
MW393.61 g/mol
LogP2.88
Rot. Bonds2

About 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 113263393) has the molecular formula C13H13ClINO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID113263393
Molecular FormulaC13H13ClINO3
Molecular Weight393.61 g/mol
Exact Mass392.96
IUPAC Name1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(Cl)ccc2I)C1
InChIInChI=1S/C13H13ClINO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-6-8(14)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyYWLXSGVAMNTOKX-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid 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

1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
(5-chloro-2-iodophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103709418
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107526516
(5-chloro-2-iodophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 113222975
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 166258815
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 113263393) is 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cc(Cl)ccc2I)C1.
What is the InChIKey of 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YWLXSGVAMNTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-6-8(14)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 393.61 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113263393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).