methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate

C8H10F3NO3 — CID 84581441

IUPACmethyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-15-6(13)5-2-3-12(4-5)7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyXUOLHJLLSBMZQT-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.57
Rot. Bonds1

About methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate

methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate (PubChem CID 84581441) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
PubChem CID84581441
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Namemethyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-15-6(13)5-2-3-12(4-5)7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyXUOLHJLLSBMZQT-UHFFFAOYSA-N
XLogP0.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate (CID 84581441) is methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The InChIKey is XUOLHJLLSBMZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-15-6(13)5-2-3-12(4-5)7(14)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate has a molecular weight of 225.17 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 84581441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).