1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate

C17H30N2O6 — CID 23122072

IUPAC1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-8-23-13(20)12-11-18(14(21)24-16(2,3)4)9-10-19(12)15(22)25-17(5,6)7/h12H,8-11H2,1-7H3
InChIKeyNKJYJTAQSIHEHA-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.41
Rot. Bonds2

About 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate (PubChem CID 23122072) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate
PubChem CID23122072
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-8-23-13(20)12-11-18(14(21)24-16(2,3)4)9-10-19(12)15(22)25-17(5,6)7/h12H,8-11H2,1-7H3
InChIKeyNKJYJTAQSIHEHA-UHFFFAOYSA-N
XLogP2.41
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate (CID 23122072) is 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
The InChIKey is NKJYJTAQSIHEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-8-23-13(20)12-11-18(14(21)24-16(2,3)4)9-10-19(12)15(22)25-17(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 23122072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).