1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C8H10F3NO3 — CID 55228425

IUPAC1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-5(13)12-3-2-7(4-12,6(14)15)8(9,10)11/h2-4H2,1H3,(H,14,15)
InChIKeyKUFUVIHVCDUTMK-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.87
Rot. Bonds1

About 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55228425) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55228425
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-5(13)12-3-2-7(4-12,6(14)15)8(9,10)11/h2-4H2,1H3,(H,14,15)
InChIKeyKUFUVIHVCDUTMK-UHFFFAOYSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylpyrrolidine-3-carboxylic acid
CID 22117928
5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 24704733
1-(1,1-Dimethylethyl) 3-(fluoromethyl)-1,3-pyrrolidinedicarboxylate
CID 59556108
1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709244
1,3-Dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 83529056
1-Acetyl-3-methylpyrrolidine-3-carboxylic acid
CID 63142868
1-Methyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708735
1-[(Propan-2-yloxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710865
1-[(Tert-butoxy)carbonyl]-3,4-difluoropyrrolidine-3-carboxylic acid
CID 84804035
1-[(Tert-butoxy)carbonyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 91755151
(3R)-1-Acetylpyrrolidine-3-carboxylic acid
CID 68220896
2,2-Dimethyl-4-[methyl(trifluoroacetyl)amino]butanoic acid
CID 91716739

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55228425) is 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KUFUVIHVCDUTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-5(13)12-3-2-7(4-12,6(14)15)8(9,10)11/h2-4H2,1H3,(H,14,15).
What are the key properties of 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.17 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55228425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).