tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C11H15F3N2O4 — CID 131111060

IUPACtert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-10(2,3)20-9(19)16-4-6(7(17)5-16)15-8(18)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)
InChIKeyRDFLJEZZMCNOMJ-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.85
Rot. Bonds1

About tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 131111060) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID131111060
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Nametert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-10(2,3)20-9(19)16-4-6(7(17)5-16)15-8(18)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)
InChIKeyRDFLJEZZMCNOMJ-UHFFFAOYSA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 5-[(2,2,2-trifluoroacetyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 130936375
tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 53392410
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 15136241
tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
CID 162422265
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 125457407
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 131111060) is tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(NC(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is RDFLJEZZMCNOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-10(2,3)20-9(19)16-4-6(7(17)5-16)15-8(18)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131111060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).