4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate

C13H18N2O6 — CID 122482371

IUPAC4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C13H18N2O6/c1-13(2,3)21-11(18)5-4-10(17)20-7-8-12(19)14-6-9(16)15-8/h4-5,8H,6-7H2,1-3H3,(H,14,19)(H,15,16)/b5-4+/t8-/m0/s1
InChIKeyWPLRKPZUXBYIFE-ZJELKQJVSA-N
MW298.30 g/mol
LogP-0.96
Rot. Bonds4

About 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate

4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 122482371) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate
PubChem CID122482371
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C13H18N2O6/c1-13(2,3)21-11(18)5-4-10(17)20-7-8-12(19)14-6-9(16)15-8/h4-5,8H,6-7H2,1-3H3,(H,14,19)(H,15,16)/b5-4+/t8-/m0/s1
InChIKeyWPLRKPZUXBYIFE-ZJELKQJVSA-N
XLogP-0.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate (CID 122482371) is 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OC[C@@H]1NC(=O)CNC1=O.
What is the InChIKey of 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The InChIKey is WPLRKPZUXBYIFE-ZJELKQJVSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-13(2,3)21-11(18)5-4-10(17)20-7-8-12(19)14-6-9(16)15-8/h4-5,8H,6-7H2,1-3H3,(H,14,19)(H,15,16)/b5-4+/t8-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 298.30 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122482371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).