methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate

C8H8F3NO4 — CID 112535988

IUPACmethyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(F)(F)F)CC1=O
InChIInChI=1S/C8H8F3NO4/c1-16-6(14)4-2-12(3-5(4)13)7(15)8(9,10)11/h4H,2-3H2,1H3
InChIKeyJYNAHCOSEKYIOI-UHFFFAOYSA-N
MW239.15 g/mol
LogP-0.25
Rot. Bonds1

About methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate

methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate (PubChem CID 112535988) has the molecular formula C8H8F3NO4 and a molecular weight of 239.15 g/mol. Its IUPAC name is methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
PubChem CID112535988
Molecular FormulaC8H8F3NO4
Molecular Weight239.15 g/mol
Exact Mass239.04
IUPAC Namemethyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(F)(F)F)CC1=O
InChIInChI=1S/C8H8F3NO4/c1-16-6(14)4-2-12(3-5(4)13)7(15)8(9,10)11/h4H,2-3H2,1H3
InChIKeyJYNAHCOSEKYIOI-UHFFFAOYSA-N
XLogP-0.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate (CID 112535988) is methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)C(F)(F)F)CC1=O.
What is the InChIKey of methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The InChIKey is JYNAHCOSEKYIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO4/c1-16-6(14)4-2-12(3-5(4)13)7(15)8(9,10)11/h4H,2-3H2,1H3.
What are the key properties of methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate has a molecular weight of 239.15 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 112535988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).