tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate

C10H15NO4 — CID 178132419

IUPACtert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCN1CC(C(=O)OC(C)(C)C)C(=O)C1=O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)6-5-11(4)8(13)7(6)12/h6H,5H2,1-4H3
InChIKeyFLLSCFJREPAYOJ-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.01
Rot. Bonds1

About tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate

tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 178132419) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID178132419
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nametert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCN1CC(C(=O)OC(C)(C)C)C(=O)C1=O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)6-5-11(4)8(13)7(6)12/h6H,5H2,1-4H3
InChIKeyFLLSCFJREPAYOJ-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 129409153
tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate
CID 117273473
tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
CID 133061563
tert-butyl 3-methyl-2-oxo-1-pyridin-2-ylimidazolidine-4-carboxylate
CID 67103421
tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
CID 89216650
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl cyclopropanecarboxylate
CID 157212632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate (CID 178132419) is tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate is CN1CC(C(=O)OC(C)(C)C)C(=O)C1=O.
What is the InChIKey of tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is FLLSCFJREPAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)6-5-11(4)8(13)7(6)12/h6H,5H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.01, 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-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 178132419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).