tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate

C16H24N4O4 — CID 155795223

IUPACtert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)OCC)cn2)C1([2H])[2H]
InChIInChI=1S/C16H24N4O4/c1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3/i6D2,7D2,8D2,9D2
InChIKeyKUBOWCZIFOSSHE-COMRDEPKSA-N
MW344.44 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate

tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 155795223) has the molecular formula C16H24N4O4 and a molecular weight of 344.44 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID155795223
Molecular FormulaC16H24N4O4
Molecular Weight344.44 g/mol
Exact Mass344.23
IUPAC Nametert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)OCC)cn2)C1([2H])[2H]
InChIInChI=1S/C16H24N4O4/c1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3/i6D2,7D2,8D2,9D2
InChIKeyKUBOWCZIFOSSHE-COMRDEPKSA-N
XLogP1.71
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 155795215
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223686
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]morpholin-4-yl]pyrimidine-5-carboxylate
CID 159817251
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 155194335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate (CID 155795223) is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate is [2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)OCC)cn2)C1([2H])[2H].
What is the InChIKey of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is KUBOWCZIFOSSHE-COMRDEPKSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-5-23-13(21)12-10-17-14(18-11-12)19-6-8-20(9-7-19)15(22)24-16(2,3)4/h10-11H,5-9H2,1-4H3/i6D2,7D2,8D2,9D2.
What are the key properties of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate?
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 155795223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).