tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate

C13H21F3N2O4 — CID 178039623

IUPACtert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C(CCOC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-7-6-17(4)10(19)9(18)5-8-21-13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyVEJXVCKGZUGLTH-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate

tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate (PubChem CID 178039623) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate
PubChem CID178039623
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Nametert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C(CCOC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-7-6-17(4)10(19)9(18)5-8-21-13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyVEJXVCKGZUGLTH-UHFFFAOYSA-N
XLogP1.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-propylpiperazin-1-yl]acetic acid
CID 11301034
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl 2-(trifluoromethoxymethyl)piperidine-1-carboxylate
CID 54772419
2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
CID 178039714
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999588
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 66999044
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]acetic acid
CID 2756051
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate (CID 178039623) is tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)C(CCOC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate?
The InChIKey is VEJXVCKGZUGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-7-6-17(4)10(19)9(18)5-8-21-13(14,15)16/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate?
tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178039623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).