2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate

C12H17NO6 — CID 54268181

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate
SMILESCCC(C)(C)OOC(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO6/c1-4-12(2,3)19-18-11(16)17-8-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3
InChIKeyRIFYWRSOUPLNRB-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.18
Rot. Bonds6

About 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate

2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate (PubChem CID 54268181) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate
PubChem CID54268181
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate
SMILESCCC(C)(C)OOC(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO6/c1-4-12(2,3)19-18-11(16)17-8-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3
InChIKeyRIFYWRSOUPLNRB-UHFFFAOYSA-N
XLogP1.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate (CID 54268181) is 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate is CCC(C)(C)OOC(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate?
The InChIKey is RIFYWRSOUPLNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-4-12(2,3)19-18-11(16)17-8-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate?
2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate has a molecular weight of 271.27 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate is sourced from PubChem (CID 54268181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).