1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9F3INO3S — CID 79684882

IUPAC1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(I)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9F3INO3S/c12-11(13,14)10(9(18)19)1-2-16(5-10)8(17)6-3-7(15)20-4-6/h3-4H,1-2,5H2,(H,18,19)
InChIKeyQAQOVZNIDKRCKT-UHFFFAOYSA-N
MW419.16 g/mol
LogP2.83
Rot. Bonds2

About 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 79684882) has the molecular formula C11H9F3INO3S and a molecular weight of 419.16 g/mol. Its IUPAC name is 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID79684882
Molecular FormulaC11H9F3INO3S
Molecular Weight419.16 g/mol
Exact Mass418.93
IUPAC Name1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(I)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9F3INO3S/c12-11(13,14)10(9(18)19)1-2-16(5-10)8(17)6-3-7(15)20-4-6/h3-4H,1-2,5H2,(H,18,19)
InChIKeyQAQOVZNIDKRCKT-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 79684882) is 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1csc(I)c1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QAQOVZNIDKRCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3INO3S/c12-11(13,14)10(9(18)19)1-2-16(5-10)8(17)6-3-7(15)20-4-6/h3-4H,1-2,5H2,(H,18,19).
What are the key properties of 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 419.16 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79684882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).