1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate

C25H30N2O6 — CID 22132275

IUPAC1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-23(29)26-14-15-27(24(30)32-18-20-12-8-5-9-13-20)21(16-26)22(28)31-17-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3
InChIKeyIOFNEXODHWDKJH-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.99
Rot. Bonds5

About 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate

1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate (PubChem CID 22132275) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate
PubChem CID22132275
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-23(29)26-14-15-27(24(30)32-18-20-12-8-5-9-13-20)21(16-26)22(28)31-17-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3
InChIKeyIOFNEXODHWDKJH-UHFFFAOYSA-N
XLogP3.99
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.99
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,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate (CID 22132275) is 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate?
The InChIKey is IOFNEXODHWDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-23(29)26-14-15-27(24(30)32-18-20-12-8-5-9-13-20)21(16-26)22(28)31-17-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3.
What are the key properties of 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate?
1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibenzyl 4-O-tert-butyl piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 22132275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).