2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C13H17F3N3O2S+ — CID 8538970

IUPAC2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(C[NH+]1CCC[C@H]1c1cccs1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)8-17-12(21)18-11(20)7-19-5-1-3-9(19)10-4-2-6-22-10/h2,4,6,9H,1,3,5,7-8H2,(H2,17,18,20,21)/p+1/t9-/m0/s1
InChIKeyUUOKFTGVKMCREZ-VIFPVBQESA-O
MW336.36 g/mol
LogP0.86
Rot. Bonds4

About 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8538970) has the molecular formula C13H17F3N3O2S+ and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8538970
Molecular FormulaC13H17F3N3O2S+
Molecular Weight336.36 g/mol
Exact Mass336.10
IUPAC Name2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(C[NH+]1CCC[C@H]1c1cccs1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)8-17-12(21)18-11(20)7-19-5-1-3-9(19)10-4-2-6-22-10/h2,4,6,9H,1,3,5,7-8H2,(H2,17,18,20,21)/p+1/t9-/m0/s1
InChIKeyUUOKFTGVKMCREZ-VIFPVBQESA-O
XLogP0.86
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2551998
2-[3-(2-fluorobenzyl)-2-oxoimidazolidin-1-yl]-N-(thien-2-ylmethyl)acetamide
CID 3236197
N-[1-(2-methylpropyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]thiophene-2-carboxamide
CID 3245898
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 4811995
N-(1-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl)thiophene-2-carboxamide
CID 662714
N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-2-thiophenecarboxamide
CID 2962137
Dimethyl-[2-methyl-1-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]propan-2-yl]azanium
CID 53350242
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2490637
2-[4-(Thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850516
5-(Thiophen-2-ylmethyl)imidazolidine-2,4-dione
CID 11084774
1-[2-(Thiophen-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 4962430
Pyrrolidine-1,2-dicarboxylic acid 1-cyclohexylamide 2-[(thiophen-2-ylmethyl)-amide]
CID 654456

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8538970) is 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(C[NH+]1CCC[C@H]1c1cccs1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is UUOKFTGVKMCREZ-VIFPVBQESA-O. The full InChI is InChI=1S/C13H16F3N3O2S/c14-13(15,16)8-17-12(21)18-11(20)7-19-5-1-3-9(19)10-4-2-6-22-10/h2,4,6,9H,1,3,5,7-8H2,(H2,17,18,20,21)/p+1/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 336.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8538970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).