ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate

C16H28N2O5 — CID 22710018

IUPACditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CC=O)C1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)17-8-9-18(12(11-17)7-10-19)14(21)23-16(4,5)6/h10,12H,7-9,11H2,1-6H3
InChIKeyJAONVYLYDZDCOC-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.43
Rot. Bonds2

About ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate

ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate (PubChem CID 22710018) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate
PubChem CID22710018
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CC=O)C1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)17-8-9-18(12(11-17)7-10-19)14(21)23-16(4,5)6/h10,12H,7-9,11H2,1-6H3
InChIKeyJAONVYLYDZDCOC-UHFFFAOYSA-N
XLogP2.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate (CID 22710018) is ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CC=O)C1.
What is the InChIKey of ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate?
The InChIKey is JAONVYLYDZDCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)17-8-9-18(12(11-17)7-10-19)14(21)23-16(4,5)6/h10,12H,7-9,11H2,1-6H3.
What are the key properties of ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-oxoethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 22710018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).