methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate

C8H13N3O6S — CID 114464543

IUPACmethyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C8H13N3O6S/c1-8(2)6(13)9-5(12)4-11(8)18(15,16)10-7(14)17-3/h4H2,1-3H3,(H,10,14)(H,9,12,13)
InChIKeyRVXFSEVUFNAEDI-UHFFFAOYSA-N
MW279.27 g/mol
LogP-1.68
Rot. Bonds2

About methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate

methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate (PubChem CID 114464543) has the molecular formula C8H13N3O6S and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate
PubChem CID114464543
Molecular FormulaC8H13N3O6S
Molecular Weight279.27 g/mol
Exact Mass279.05
IUPAC Namemethyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C8H13N3O6S/c1-8(2)6(13)9-5(12)4-11(8)18(15,16)10-7(14)17-3/h4H2,1-3H3,(H,10,14)(H,9,12,13)
InChIKeyRVXFSEVUFNAEDI-UHFFFAOYSA-N
XLogP-1.68
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
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 N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate?
The IUPAC name of methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate (CID 114464543) is methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate.
What is the SMILES notation for methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate?
The canonical SMILES for methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate?
The InChIKey is RVXFSEVUFNAEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O6S/c1-8(2)6(13)9-5(12)4-11(8)18(15,16)10-7(14)17-3/h4H2,1-3H3,(H,10,14)(H,9,12,13).
What are the key properties of methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate?
methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate has a molecular weight of 279.27 g/mol, XLogP of -1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 114464543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).