1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate

C20H28N2O6 — CID 22479162

IUPAC1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-5-26-17(23)16-13-21(18(24)28-20(2,3)4)11-12-22(16)19(25)27-14-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3
InChIKeyGQCSYKSOQAUJSB-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.81
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate

1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate (PubChem CID 22479162) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate
PubChem CID22479162
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-5-26-17(23)16-13-21(18(24)28-20(2,3)4)11-12-22(16)19(25)27-14-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3
InChIKeyGQCSYKSOQAUJSB-UHFFFAOYSA-N
XLogP2.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.81
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-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate (CID 22479162) is 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
The InChIKey is GQCSYKSOQAUJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-5-26-17(23)16-13-21(18(24)28-20(2,3)4)11-12-22(16)19(25)27-14-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate?
1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-O-ethyl piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 22479162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).