1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate

C13H22N2O5 — CID 11822245

IUPAC1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(C)=O
InChIInChI=1S/C13H22N2O5/c1-9(16)15-7-6-14(8-10(15)11(17)19-5)12(18)20-13(2,3)4/h10H,6-8H2,1-5H3
InChIKeyBXPHSXANZFRSED-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.63
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate (PubChem CID 11822245) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate
PubChem CID11822245
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(C)=O
InChIInChI=1S/C13H22N2O5/c1-9(16)15-7-6-14(8-10(15)11(17)19-5)12(18)20-13(2,3)4/h10H,6-8H2,1-5H3
InChIKeyBXPHSXANZFRSED-UHFFFAOYSA-N
XLogP0.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.63
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-acetylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate (CID 11822245) is 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(C)=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate?
The InChIKey is BXPHSXANZFRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-9(16)15-7-6-14(8-10(15)11(17)19-5)12(18)20-13(2,3)4/h10H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 0.63, 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-acetylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 11822245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).