tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate

C10H15NO4 — CID 46183778

IUPACtert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
SMILESCN1C(=O)CC(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)6-5-7(12)11(4)8(6)13/h6H,5H2,1-4H3
InChIKeyGUAKFFMNDWGPIX-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.33
Rot. Bonds1

About tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate

tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 46183778) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID46183778
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nametert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
SMILESCN1C(=O)CC(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)6-5-7(12)11(4)8(6)13/h6H,5H2,1-4H3
InChIKeyGUAKFFMNDWGPIX-UHFFFAOYSA-N
XLogP0.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate (CID 46183778) is tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate is CN1C(=O)CC(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is GUAKFFMNDWGPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)6-5-7(12)11(4)8(6)13/h6H,5H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate?
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 46183778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).