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

C15H20N2O6 — CID 145134583

IUPAC4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate
SMILESO=C1CNC(=O)C(COC(=O)/C=C/C(=O)OC2CCCCC2)N1
InChIInChI=1S/C15H20N2O6/c18-12-8-16-15(21)11(17-12)9-22-13(19)6-7-14(20)23-10-4-2-1-3-5-10/h6-7,10-11H,1-5,8-9H2,(H,16,21)(H,17,18)/b7-6+
InChIKeyMTHRHGUAYWPSKT-VOTSOKGWSA-N
MW324.33 g/mol
LogP-0.42
Rot. Bonds5

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

4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate (PubChem CID 145134583) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate
PubChem CID145134583
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate
SMILESO=C1CNC(=O)C(COC(=O)/C=C/C(=O)OC2CCCCC2)N1
InChIInChI=1S/C15H20N2O6/c18-12-8-16-15(21)11(17-12)9-22-13(19)6-7-14(20)23-10-4-2-1-3-5-10/h6-7,10-11H,1-5,8-9H2,(H,16,21)(H,17,18)/b7-6+
InChIKeyMTHRHGUAYWPSKT-VOTSOKGWSA-N
XLogP-0.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
CID 122482361
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022
dicyclohexyl (Z)-but-2-enedioate;methyl prop-2-enoate
CID 174735157
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate (CID 145134583) is 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate is O=C1CNC(=O)C(COC(=O)/C=C/C(=O)OC2CCCCC2)N1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate?
The InChIKey is MTHRHGUAYWPSKT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O6/c18-12-8-16-15(21)11(17-12)9-22-13(19)6-7-14(20)23-10-4-2-1-3-5-10/h6-7,10-11H,1-5,8-9H2,(H,16,21)(H,17,18)/b7-6+.
What are the key properties of 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate?
4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate has a molecular weight of 324.33 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 145134583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).