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

C13H16F3NO2S — CID 65065753

IUPAC1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)c(C)s1
InChIInChI=1S/C13H16F3NO2S/c1-8-5-10(9(2)20-8)6-17-4-3-12(7-17,11(18)19)13(14,15)16/h5H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyYFQCASCWVSDMHD-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.20
Rot. Bonds3

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

1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65065753) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65065753
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)c(C)s1
InChIInChI=1S/C13H16F3NO2S/c1-8-5-10(9(2)20-8)6-17-4-3-12(7-17,11(18)19)13(14,15)16/h5H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyYFQCASCWVSDMHD-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65065753) is 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)c(C)s1.
What is the InChIKey of 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YFQCASCWVSDMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-8-5-10(9(2)20-8)6-17-4-3-12(7-17,11(18)19)13(14,15)16/h5H,3-4,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).