3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

C8H10F3NO3 — CID 63146591

IUPAC3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-7(6(14)15)2-3-12(4-7)5(13)8(9,10)11/h2-4H2,1H3,(H,14,15)
InChIKeyVPFJFNPPACAETO-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.87
Rot. Bonds1

About 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146591) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
PubChem CID63146591
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-7(6(14)15)2-3-12(4-7)5(13)8(9,10)11/h2-4H2,1H3,(H,14,15)
InChIKeyVPFJFNPPACAETO-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (CID 63146591) is 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VPFJFNPPACAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-7(6(14)15)2-3-12(4-7)5(13)8(9,10)11/h2-4H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroacetyl)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 3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).