1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid

C13H14INO3 — CID 120533907

IUPAC1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2ccccc2I)C1
InChIInChI=1S/C13H14INO3/c14-11-4-2-1-3-9(11)7-12(16)15-6-5-10(8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKeyHZTAQVOKXHRNHC-UHFFFAOYSA-N
MW359.16 g/mol
LogP1.77
Rot. Bonds3

About 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120533907) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120533907
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2ccccc2I)C1
InChIInChI=1S/C13H14INO3/c14-11-4-2-1-3-9(11)7-12(16)15-6-5-10(8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKeyHZTAQVOKXHRNHC-UHFFFAOYSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-iodophenyl)acetyl]pyrrolidine-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-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
(3R)-1-[2-[(2-chlorophenyl)methoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 124700128
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 120533907) is 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Cc2ccccc2I)C1.
What is the InChIKey of 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HZTAQVOKXHRNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c14-11-4-2-1-3-9(11)7-12(16)15-6-5-10(8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18).
What are the key properties of 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120533907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).