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

C13H16F3NO2S — CID 65061017

IUPAC1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C13H16F3NO2S/c1-8-3-4-10(20-8)9(2)17-6-5-12(7-17,11(18)19)13(14,15)16/h3-4,9H,5-7H2,1-2H3,(H,18,19)
InChIKeyOFPXHDNQHOGHDF-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.46
Rot. Bonds3

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

1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061017) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061017
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C13H16F3NO2S/c1-8-3-4-10(20-8)9(2)17-6-5-12(7-17,11(18)19)13(14,15)16/h3-4,9H,5-7H2,1-2H3,(H,18,19)
InChIKeyOFPXHDNQHOGHDF-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061017) is 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OFPXHDNQHOGHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-8-3-4-10(20-8)9(2)17-6-5-12(7-17,11(18)19)13(14,15)16/h3-4,9H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).