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

C11H9BrF3NO3S — CID 63709779

IUPAC1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(Br)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9BrF3NO3S/c12-7-3-6(4-20-7)8(17)16-2-1-10(5-16,9(18)19)11(13,14)15/h3-4H,1-2,5H2,(H,18,19)
InChIKeyPPMYPXWXORUSFH-UHFFFAOYSA-N
MW372.16 g/mol
LogP2.99
Rot. Bonds2

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

1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709779) has the molecular formula C11H9BrF3NO3S and a molecular weight of 372.16 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709779
Molecular FormulaC11H9BrF3NO3S
Molecular Weight372.16 g/mol
Exact Mass370.94
IUPAC Name1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(Br)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9BrF3NO3S/c12-7-3-6(4-20-7)8(17)16-2-1-10(5-16,9(18)19)11(13,14)15/h3-4H,1-2,5H2,(H,18,19)
InChIKeyPPMYPXWXORUSFH-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709779) is 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1csc(Br)c1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PPMYPXWXORUSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3S/c12-7-3-6(4-20-7)8(17)16-2-1-10(5-16,9(18)19)11(13,14)15/h3-4H,1-2,5H2,(H,18,19).
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.16 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).