1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H14F3N3O2 — CID 63708901

IUPAC1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1ccnc1N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O2/c1-2-16-6-4-15-9(16)17-5-3-10(7-17,8(18)19)11(12,13)14/h4,6H,2-3,5,7H2,1H3,(H,18,19)
InChIKeyWHRGDHPCADOCRV-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.75
Rot. Bonds3

About 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708901) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708901
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1ccnc1N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O2/c1-2-16-6-4-15-9(16)17-5-3-10(7-17,8(18)19)11(12,13)14/h4,6H,2-3,5,7H2,1H3,(H,18,19)
InChIKeyWHRGDHPCADOCRV-UHFFFAOYSA-N
XLogP1.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708901) is 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1ccnc1N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WHRGDHPCADOCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-2-16-6-4-15-9(16)17-5-3-10(7-17,8(18)19)11(12,13)14/h4,6H,2-3,5,7H2,1H3,(H,18,19).
What are the key properties of 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).