1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C13H12Cl2INO3 — CID 63146347

IUPAC1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C13H12Cl2INO3/c1-13(12(19)20)2-3-17(6-13)11(18)8-4-7(14)5-9(15)10(8)16/h4-5H,2-3,6H2,1H3,(H,19,20)
InChIKeyGYGNTIPSCOKTCP-UHFFFAOYSA-N
MW428.05 g/mol
LogP3.53
Rot. Bonds2

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

1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146347) has the molecular formula C13H12Cl2INO3 and a molecular weight of 428.05 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146347
Molecular FormulaC13H12Cl2INO3
Molecular Weight428.05 g/mol
Exact Mass426.92
IUPAC Name1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C13H12Cl2INO3/c1-13(12(19)20)2-3-17(6-13)11(18)8-4-7(14)5-9(15)10(8)16/h4-5H,2-3,6H2,1H3,(H,19,20)
InChIKeyGYGNTIPSCOKTCP-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.05
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 166258815
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256786
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 106500274
(5-chloro-2-iodophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103709418
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529226
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146347) is 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1.
What is the InChIKey of 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GYGNTIPSCOKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2INO3/c1-13(12(19)20)2-3-17(6-13)11(18)8-4-7(14)5-9(15)10(8)16/h4-5H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 428.05 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).