3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

C11H10F3IN2O3 — CID 156539857

IUPAC3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(I)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H10F3IN2O3/c12-11(13,14)8-3-6(15)4-9(16-8)20-7-1-2-17(5-7)10(18)19/h3-4,7H,1-2,5H2,(H,18,19)
InChIKeyUEBMQHLZLRBLHI-UHFFFAOYSA-N
MW402.11 g/mol
LogP2.84
Rot. Bonds2

About 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (PubChem CID 156539857) has the molecular formula C11H10F3IN2O3 and a molecular weight of 402.11 g/mol. Its IUPAC name is 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
PubChem CID156539857
Molecular FormulaC11H10F3IN2O3
Molecular Weight402.11 g/mol
Exact Mass401.97
IUPAC Name3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(I)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H10F3IN2O3/c12-11(13,14)8-3-6(15)4-9(16-8)20-7-1-2-17(5-7)10(18)19/h3-4,7H,1-2,5H2,(H,18,19)
InChIKeyUEBMQHLZLRBLHI-UHFFFAOYSA-N
XLogP2.84
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 52.84
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 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (CID 156539857) is 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cc(I)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is UEBMQHLZLRBLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IN2O3/c12-11(13,14)8-3-6(15)4-9(16-8)20-7-1-2-17(5-7)10(18)19/h3-4,7H,1-2,5H2,(H,18,19).
What are the key properties of 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 402.11 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156539857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).