1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate

C13H19F3N2O5 — CID 171493307

IUPAC1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(21)17-5-6-18(10(20)13(14,15)16)8(7-17)9(19)22-4/h8H,5-7H2,1-4H3
InChIKeyFKZLYBLPTMBEOK-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.17
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate (PubChem CID 171493307) has the molecular formula C13H19F3N2O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
PubChem CID171493307
Molecular FormulaC13H19F3N2O5
Molecular Weight340.30 g/mol
Exact Mass340.12
IUPAC Name1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(21)17-5-6-18(10(20)13(14,15)16)8(7-17)9(19)22-4/h8H,5-7H2,1-4H3
InChIKeyFKZLYBLPTMBEOK-UHFFFAOYSA-N
XLogP1.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 57362699
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
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1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
CID 171506198
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate
CID 160902962
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate (CID 171493307) is 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate?
The InChIKey is FKZLYBLPTMBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(21)17-5-6-18(10(20)13(14,15)16)8(7-17)9(19)22-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate has a molecular weight of 340.30 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 171493307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).