1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H18F3NO2S — CID 65061167

IUPAC1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C14H18F3NO2S/c1-3-10-4-5-11(21-10)9(2)18-7-6-13(8-18,12(19)20)14(15,16)17/h4-5,9H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyPPEOVNMUBQJEII-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.71
Rot. Bonds4

About 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061167) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061167
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C14H18F3NO2S/c1-3-10-4-5-11(21-10)9(2)18-7-6-13(8-18,12(19)20)14(15,16)17/h4-5,9H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyPPEOVNMUBQJEII-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061167) is 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1ccc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PPEOVNMUBQJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-3-10-4-5-11(21-10)9(2)18-7-6-13(8-18,12(19)20)14(15,16)17/h4-5,9H,3,6-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).