(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12F3NO3S — CID 129379112

IUPAC(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Cc1ccsc1)N1CC[C@@](C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)11(10(18)19)2-3-16(7-11)9(17)5-8-1-4-20-6-8/h1,4,6H,2-3,5,7H2,(H,18,19)/t11-/m1/s1
InChIKeyLUQDZJOULHOCST-LLVKDONJSA-N
MW307.29 g/mol
LogP2.16
Rot. Bonds3

About (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 129379112) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID129379112
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Cc1ccsc1)N1CC[C@@](C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)11(10(18)19)2-3-16(7-11)9(17)5-8-1-4-20-6-8/h1,4,6H,2-3,5,7H2,(H,18,19)/t11-/m1/s1
InChIKeyLUQDZJOULHOCST-LLVKDONJSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 95020157
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164643027
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
1-(3-Ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708871
1-(3-Thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709780
1-(2-Thiophen-2-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710146
1-(2-Thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710683
1-(2-Thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63775159
1-(2-Thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64055978
1-(1-Thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061065

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 129379112) is (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(Cc1ccsc1)N1CC[C@@](C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LUQDZJOULHOCST-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)11(10(18)19)2-3-16(7-11)9(17)5-8-1-4-20-6-8/h1,4,6H,2-3,5,7H2,(H,18,19)/t11-/m1/s1.
What are the key properties of (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129379112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).