1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9Cl2F3N2O3 — CID 63709239

IUPAC1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9Cl2F3N2O3/c12-5-3-6(17-7(5)13)8(19)18-2-1-10(4-18,9(20)21)11(14,15)16/h3,17H,1-2,4H2,(H,20,21)
InChIKeyBYRIWEJNYQMPCU-UHFFFAOYSA-N
MW345.10 g/mol
LogP2.80
Rot. Bonds2

About 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709239) has the molecular formula C11H9Cl2F3N2O3 and a molecular weight of 345.10 g/mol. Its IUPAC name is 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709239
Molecular FormulaC11H9Cl2F3N2O3
Molecular Weight345.10 g/mol
Exact Mass343.99
IUPAC Name1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9Cl2F3N2O3/c12-5-3-6(17-7(5)13)8(19)18-2-1-10(4-18,9(20)21)11(14,15)16/h3,17H,1-2,4H2,(H,20,21)
InChIKeyBYRIWEJNYQMPCU-UHFFFAOYSA-N
XLogP2.80
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709239) is 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1cc(Cl)c(Cl)[nH]1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BYRIWEJNYQMPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3N2O3/c12-5-3-6(17-7(5)13)8(19)18-2-1-10(4-18,9(20)21)11(14,15)16/h3,17H,1-2,4H2,(H,20,21).
What are the key properties of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.10 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).