tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate

C9H13NO5 — CID 18424097

IUPACtert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESCC(C)(C)OC(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C9H13NO5/c1-9(2,3)15-8(13)14-5-4-6(11)10-7(5)12/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyMRIDEFNSQJQMAE-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.35
Rot. Bonds1

About tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate

tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate (PubChem CID 18424097) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate
PubChem CID18424097
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Nametert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESCC(C)(C)OC(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C9H13NO5/c1-9(2,3)15-8(13)14-5-4-6(11)10-7(5)12/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyMRIDEFNSQJQMAE-UHFFFAOYSA-N
XLogP0.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The IUPAC name of tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate (CID 18424097) is tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate.
What is the SMILES notation for tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The canonical SMILES for tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate is CC(C)(C)OC(=O)OC1CC(=O)NC1=O.
What is the InChIKey of tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The InChIKey is MRIDEFNSQJQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-9(2,3)15-8(13)14-5-4-6(11)10-7(5)12/h5H,4H2,1-3H3,(H,10,11,12).
What are the key properties of tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate?
tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate has a molecular weight of 215.20 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,5-dioxopyrrolidin-3-yl) carbonate is sourced from PubChem (CID 18424097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).