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

C13H16F3NO2S — CID 63709453

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C13H16F3NO2S/c1-2-9-3-4-10(20-9)7-17-6-5-12(8-17,11(18)19)13(14,15)16/h3-4H,2,5-8H2,1H3,(H,18,19)
InChIKeyZWRQVXBCEHLHOH-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.15
Rot. Bonds4

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

1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709453) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709453
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C13H16F3NO2S/c1-2-9-3-4-10(20-9)7-17-6-5-12(8-17,11(18)19)13(14,15)16/h3-4H,2,5-8H2,1H3,(H,18,19)
InChIKeyZWRQVXBCEHLHOH-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709453) is 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1ccc(CN2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZWRQVXBCEHLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-2-9-3-4-10(20-9)7-17-6-5-12(8-17,11(18)19)13(14,15)16/h3-4H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).