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

C16H28N2O6 — CID 22458573

IUPAC1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O6/c1-15(2,3)23-13(20)17-8-9-18(11(10-17)12(19)22-7)14(21)24-16(4,5)6/h11H,8-10H2,1-7H3
InChIKeyQKNSGUCCNZBAAJ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.02
Rot. Bonds1

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

1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate (PubChem CID 22458573) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
PubChem CID22458573
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O6/c1-15(2,3)23-13(20)17-8-9-18(11(10-17)12(19)22-7)14(21)24-16(4,5)6/h11H,8-10H2,1-7H3
InChIKeyQKNSGUCCNZBAAJ-UHFFFAOYSA-N
XLogP2.02
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.02
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-methyl piperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate (CID 22458573) is 1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate is COC(=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-methyl piperazine-1,2,4-tricarboxylate?
The InChIKey is QKNSGUCCNZBAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-15(2,3)23-13(20)17-8-9-18(11(10-17)12(19)22-7)14(21)24-16(4,5)6/h11H,8-10H2,1-7H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.02, 1 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-methyl piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 22458573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).