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

C12H16N2O6 — CID 145134593

IUPAC4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H]1C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C12H16N2O6/c1-13-6-9(15)14(2)8(12(13)18)7-20-11(17)5-4-10(16)19-3/h4-5,8H,6-7H2,1-3H3/b5-4+/t8-/m0/s1
InChIKeyAFQZNBSCUOCSQG-ZJELKQJVSA-N
MW284.27 g/mol
LogP-1.44
Rot. Bonds4

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

4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 145134593) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID145134593
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H]1C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C12H16N2O6/c1-13-6-9(15)14(2)8(12(13)18)7-20-11(17)5-4-10(16)19-3/h4-5,8H,6-7H2,1-3H3/b5-4+/t8-/m0/s1
InChIKeyAFQZNBSCUOCSQG-ZJELKQJVSA-N
XLogP-1.44
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate (CID 145134593) is 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@H]1C(=O)N(C)CC(=O)N1C.
What is the InChIKey of 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is AFQZNBSCUOCSQG-ZJELKQJVSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-13-6-9(15)14(2)8(12(13)18)7-20-11(17)5-4-10(16)19-3/h4-5,8H,6-7H2,1-3H3/b5-4+/t8-/m0/s1.
What are the key properties of 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 284.27 g/mol, XLogP of -1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(2S)-1,4-dimethyl-3,6-dioxopiperazin-2-yl]methyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 145134593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).