1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12F3NO3S — CID 63708863

IUPAC1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3S/c1-7-2-5-20-8(7)9(17)16-4-3-11(6-16,10(18)19)12(13,14)15/h2,5H,3-4,6H2,1H3,(H,18,19)
InChIKeyKVYQLIUPUGBSQD-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.54
Rot. Bonds2

About 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708863) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708863
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3S/c1-7-2-5-20-8(7)9(17)16-4-3-11(6-16,10(18)19)12(13,14)15/h2,5H,3-4,6H2,1H3,(H,18,19)
InChIKeyKVYQLIUPUGBSQD-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

3-Methyl-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 46944072
(3S*,4S*)-4-isopropyl-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72856093
(3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72888623
1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid
CID 760311
N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
CID 61008719
(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 95020157
(3S)-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 124467426
(3S)-1-(3-cyclopropylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 125148456
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022596
(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129379112
(3R)-3-[(3-ethylthiophene-2-carbonyl)amino]butanoic acid
CID 138038047
(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
CID 164642390

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708863) is 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccsc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KVYQLIUPUGBSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-7-2-5-20-8(7)9(17)16-4-3-11(6-16,10(18)19)12(13,14)15/h2,5H,3-4,6H2,1H3,(H,18,19).
What are the key properties of 1-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylthiophene-2-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-(3-methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).