tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate

C11H14F3NO4 — CID 11818354

IUPACtert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C11H14F3NO4/c1-10(2,3)19-9(18)15-5-4-6(8(15)17)7(16)11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyNACBMNLTYPLOGJ-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.90
Rot. Bonds1

About tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate

tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate (PubChem CID 11818354) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
PubChem CID11818354
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Nametert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C11H14F3NO4/c1-10(2,3)19-9(18)15-5-4-6(8(15)17)7(16)11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyNACBMNLTYPLOGJ-UHFFFAOYSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate (CID 11818354) is tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
The InChIKey is NACBMNLTYPLOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-10(2,3)19-9(18)15-5-4-6(8(15)17)7(16)11(12,13)14/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate has a molecular weight of 281.23 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11818354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).