3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

C13H16FNO3S — CID 119258376

IUPAC3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CCC(F)(C(=O)O)C1)c1cccs1
InChIInChI=1S/C13H16FNO3S/c1-12(2,9-4-3-7-19-9)10(16)15-6-5-13(14,8-15)11(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeySDJGFSJFXJMQQQ-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.05
Rot. Bonds3

About 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258376) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID119258376
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CCC(F)(C(=O)O)C1)c1cccs1
InChIInChI=1S/C13H16FNO3S/c1-12(2,9-4-3-7-19-9)10(16)15-6-5-13(14,8-15)11(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeySDJGFSJFXJMQQQ-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 119258376) is 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is CC(C)(C(=O)N1CCC(F)(C(=O)O)C1)c1cccs1.
What is the InChIKey of 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SDJGFSJFXJMQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-12(2,9-4-3-7-19-9)10(16)15-6-5-13(14,8-15)11(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).