2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid

C11H13F6NO3 — CID 103309279

IUPAC2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6NO3/c1-2-9(8(20)21)4-3-5-18(9)7(19)6(10(12,13)14)11(15,16)17/h6H,2-5H2,1H3,(H,20,21)
InChIKeyBVHXOQFIAOADKB-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.58
Rot. Bonds3

About 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 103309279) has the molecular formula C11H13F6NO3 and a molecular weight of 321.22 g/mol. Its IUPAC name is 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID103309279
Molecular FormulaC11H13F6NO3
Molecular Weight321.22 g/mol
Exact Mass321.08
IUPAC Name2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6NO3/c1-2-9(8(20)21)4-3-5-18(9)7(19)6(10(12,13)14)11(15,16)17/h6H,2-5H2,1H3,(H,20,21)
InChIKeyBVHXOQFIAOADKB-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 113353589
2-ethyl-1-[methyl(3,3,3-trifluoropropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070845
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
1-(1-aminocyclopropanecarbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070879
1-[bis(2-methylpropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064135
1-[(2S)-2-amino-3-cyclopropylpropanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 112735416
1-(3-aminopropanoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83071327
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
1-(2,2-difluoroacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977115
1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
CID 107986958
2-ethyl-1-(4-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 83075872

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 103309279) is 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BVHXOQFIAOADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO3/c1-2-9(8(20)21)4-3-5-18(9)7(19)6(10(12,13)14)11(15,16)17/h6H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103309279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).