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

C12H14F3NO2S — CID 65061112

IUPAC1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c1-8-2-5-19-9(8)6-16-4-3-11(7-16,10(17)18)12(13,14)15/h2,5H,3-4,6-7H2,1H3,(H,17,18)
InChIKeyOQYCAYSLBJTSJQ-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.90
Rot. Bonds3

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

1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061112) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061112
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c1-8-2-5-19-9(8)6-16-4-3-11(7-16,10(17)18)12(13,14)15/h2,5H,3-4,6-7H2,1H3,(H,17,18)
InChIKeyOQYCAYSLBJTSJQ-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxylic acid
CID 614397
(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129379112
1-[(5-Chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226895
4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
CID 63068663
4,4,4-Trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 63068842
4,4,4-Trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 63069138
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
CID 63069451
3-[Ethyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63072806
3-[Cyclopropyl(thiophen-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63073689
4,4,4-Trifluoro-3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 63074714
1-(Thiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708687
1-(3-Methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708863

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061112) is 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccsc1CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OQYCAYSLBJTSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-8-2-5-19-9(8)6-16-4-3-11(7-16,10(17)18)12(13,14)15/h2,5H,3-4,6-7H2,1H3,(H,17,18).
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).