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

C13H21F3N2O4 — CID 171493782

IUPAC1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1CC(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)17-5-6-18(8-13(14,15)16)9(7-17)10(19)21-4/h9H,5-8H2,1-4H3
InChIKeyVNRNNZDKARHAAH-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.64
Rot. Bonds2

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

1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate (PubChem CID 171493782) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate
PubChem CID171493782
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1CC(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)17-5-6-18(8-13(14,15)16)9(7-17)10(19)21-4/h9H,5-8H2,1-4H3
InChIKeyVNRNNZDKARHAAH-UHFFFAOYSA-N
XLogP1.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate (CID 171493782) is 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1CC(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate?
The InChIKey is VNRNNZDKARHAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)17-5-6-18(8-13(14,15)16)9(7-17)10(19)21-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate has a molecular weight of 326.32 g/mol, XLogP of 1.64, 2 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-trifluoroethyl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 171493782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).