1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12F3NO3S — CID 79803047

IUPAC1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cscc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3S/c1-7-4-20-5-8(7)9(17)16-3-2-11(6-16,10(18)19)12(13,14)15/h4-5H,2-3,6H2,1H3,(H,18,19)
InChIKeyRXXNAUYEICSVSO-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.54
Rot. Bonds2

About 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 79803047) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID79803047
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cscc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3S/c1-7-4-20-5-8(7)9(17)16-3-2-11(6-16,10(18)19)12(13,14)15/h4-5H,2-3,6H2,1H3,(H,18,19)
InChIKeyRXXNAUYEICSVSO-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Thiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708866
1-(5-Bromothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709779
1-(5-Iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79684882
2-[(4-Methylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79802592
3-Fluoro-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731705
3-Fluoro-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259027
3-Fluoro-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120202429
3-Fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688227
(3S,4S)-1-(thiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950143
(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950144
(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950658
(3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950896

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 79803047) is 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cscc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RXXNAUYEICSVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-7-4-20-5-8(7)9(17)16-3-2-11(6-16,10(18)19)12(13,14)15/h4-5H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79803047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).