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

C13H14FIN2O3 — CID 79767001

IUPAC1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(F)cc2I)C1
InChIInChI=1S/C13H14FIN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-3-2-8(14)6-9(10)15/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyZCGDWDYOLYUKRS-UHFFFAOYSA-N
MW392.17 g/mol
LogP2.76
Rot. Bonds2

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

1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 79767001) has the molecular formula C13H14FIN2O3 and a molecular weight of 392.17 g/mol. Its IUPAC name is 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID79767001
Molecular FormulaC13H14FIN2O3
Molecular Weight392.17 g/mol
Exact Mass392.00
IUPAC Name1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(F)cc2I)C1
InChIInChI=1S/C13H14FIN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-3-2-8(14)6-9(10)15/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyZCGDWDYOLYUKRS-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-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
N-(4-fluoro-2-iodophenyl)-4-methylpiperidine-1-carboxamide
CID 79766315
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-fluorophenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122086081
N-(4-fluoro-2-iodophenyl)morpholine-4-carboxamide
CID 79766971
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136853
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 79767001) is 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc(F)cc2I)C1.
What is the InChIKey of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZCGDWDYOLYUKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-3-2-8(14)6-9(10)15/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79767001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).