methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate

C10H16N2O6S — CID 66061324

IUPACmethyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C10H16N2O6S/c1-7-10(15)11-8(13)6-12(7)19(16,17)5-3-4-9(14)18-2/h7H,3-6H2,1-2H3,(H,11,13,15)
InChIKeyJJMRBYPSBNJFBX-UHFFFAOYSA-N
MW292.31 g/mol
LogP-1.38
Rot. Bonds5

About methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate

methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate (PubChem CID 66061324) has the molecular formula C10H16N2O6S and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate
PubChem CID66061324
Molecular FormulaC10H16N2O6S
Molecular Weight292.31 g/mol
Exact Mass292.07
IUPAC Namemethyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C10H16N2O6S/c1-7-10(15)11-8(13)6-12(7)19(16,17)5-3-4-9(14)18-2/h7H,3-6H2,1-2H3,(H,11,13,15)
InChIKeyJJMRBYPSBNJFBX-UHFFFAOYSA-N
XLogP-1.38
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate (CID 66061324) is methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate?
The InChIKey is JJMRBYPSBNJFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S/c1-7-10(15)11-8(13)6-12(7)19(16,17)5-3-4-9(14)18-2/h7H,3-6H2,1-2H3,(H,11,13,15).
What are the key properties of methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate?
methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate has a molecular weight of 292.31 g/mol, XLogP of -1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 66061324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).