1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid

C13H14FIN2O3 — CID 79766101

IUPAC1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Nc1ccc(F)cc1I
InChIInChI=1S/C13H14FIN2O3/c1-7-9(12(18)19)4-5-17(7)13(20)16-11-3-2-8(14)6-10(11)15/h2-3,6-7,9H,4-5H2,1H3,(H,16,20)(H,18,19)
InChIKeyADZSLFQXQXBJRQ-UHFFFAOYSA-N
MW392.17 g/mol
LogP2.76
Rot. Bonds2

About 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79766101) has the molecular formula C13H14FIN2O3 and a molecular weight of 392.17 g/mol. Its IUPAC name is 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79766101
Molecular FormulaC13H14FIN2O3
Molecular Weight392.17 g/mol
Exact Mass392.00
IUPAC Name1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Nc1ccc(F)cc1I
InChIInChI=1S/C13H14FIN2O3/c1-7-9(12(18)19)4-5-17(7)13(20)16-11-3-2-8(14)6-10(11)15/h2-3,6-7,9H,4-5H2,1H3,(H,16,20)(H,18,19)
InChIKeyADZSLFQXQXBJRQ-UHFFFAOYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744420
1-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383497
N-(4-fluoro-2-iodophenyl)-4-methylpiperidine-1-carboxamide
CID 79766315
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795
2-[1-[(4-fluoro-2-iodophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 79760864
6-[(4-fluoro-2-iodophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 79769289
N-(4-fluoro-2-iodophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79769596
1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 107628481
1-[(2-bromo-4-fluorophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106743945
N-(4-fluoro-2-iodophenyl)morpholine-4-carboxamide
CID 79766971
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79766101) is 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)Nc1ccc(F)cc1I.
What is the InChIKey of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ADZSLFQXQXBJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN2O3/c1-7-9(12(18)19)4-5-17(7)13(20)16-11-3-2-8(14)6-10(11)15/h2-3,6-7,9H,4-5H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 392.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79766101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).