1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate

C12H22N2O4 — CID 11402671

IUPAC1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C12H22N2O4/c1-5-17-10(15)9-8-14(7-6-13-9)11(16)18-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyIQKOVLZJPVVLOZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.76
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate (PubChem CID 11402671) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate
PubChem CID11402671
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C12H22N2O4/c1-5-17-10(15)9-8-14(7-6-13-9)11(16)18-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyIQKOVLZJPVVLOZ-UHFFFAOYSA-N
XLogP0.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate (CID 11402671) is 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate?
The InChIKey is IQKOVLZJPVVLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-17-10(15)9-8-14(7-6-13-9)11(16)18-12(2,3)4/h9,13H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl piperazine-1,3-dicarboxylate is sourced from PubChem (CID 11402671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).