(3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H14F3NO3S — CID 120951015

IUPAC(3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2ccsc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)10-6-17(5-9(10)12(19)20)11(18)2-1-8-3-4-21-7-8/h3-4,7,9-10H,1-2,5-6H2,(H,19,20)/t9-,10-/m1/s1
InChIKeyRMPGCNOLLIYLNH-NXEZZACHSA-N
MW321.32 g/mol
LogP2.40
Rot. Bonds4

About (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951015) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951015
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2ccsc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)10-6-17(5-9(10)12(19)20)11(18)2-1-8-3-4-21-7-8/h3-4,7,9-10H,1-2,5-6H2,(H,19,20)/t9-,10-/m1/s1
InChIKeyRMPGCNOLLIYLNH-NXEZZACHSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Boc-(+/-)-trans-4-(3-thienyl)-pyrrolidine-3-carboxylic acid
CID 56971989
(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129379112
(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-(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-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64055978
3-Fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 119258018
3-Fluoro-1-(3-thiophen-3-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119258266
3-Fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119258376
3-Fluoro-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119258396

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951015) is (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2ccsc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RMPGCNOLLIYLNH-NXEZZACHSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)10-6-17(5-9(10)12(19)20)11(18)2-1-8-3-4-21-7-8/h3-4,7,9-10H,1-2,5-6H2,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).