1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H14F3NO3S — CID 63709965

IUPAC1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C13H14F3NO3S/c1-2-8-3-4-9(21-8)10(18)17-6-5-12(7-17,11(19)20)13(14,15)16/h3-4H,2,5-7H2,1H3,(H,19,20)
InChIKeyRBHXNVGKKMGIAI-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.79
Rot. Bonds3

About 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709965) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709965
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C13H14F3NO3S/c1-2-8-3-4-9(21-8)10(18)17-6-5-12(7-17,11(19)20)13(14,15)16/h3-4H,2,5-7H2,1H3,(H,19,20)
InChIKeyRBHXNVGKKMGIAI-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709965) is 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RBHXNVGKKMGIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-2-8-3-4-9(21-8)10(18)17-6-5-12(7-17,11(19)20)13(14,15)16/h3-4H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).