4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate

C13H18F6N2O4 — CID 134496688

IUPAC4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C13H18F6N2O4/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19/h8H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2
InChIKeyKFKOIGPCBQDNIR-DUSUNJSHSA-N
MW388.33 g/mol
LogP3.17
Rot. Bonds1

About 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate (PubChem CID 134496688) has the molecular formula C13H18F6N2O4 and a molecular weight of 388.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate
PubChem CID134496688
Molecular FormulaC13H18F6N2O4
Molecular Weight388.33 g/mol
Exact Mass388.17
IUPAC Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C13H18F6N2O4/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19/h8H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2
InChIKeyKFKOIGPCBQDNIR-DUSUNJSHSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate 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 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate (CID 134496688) is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate is [2H]C1([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate?
The InChIKey is KFKOIGPCBQDNIR-DUSUNJSHSA-N. The full InChI is InChI=1S/C13H18F6N2O4/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19/h8H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2.
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate has a molecular weight of 388.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate is sourced from PubChem (CID 134496688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).