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'}

Analyze tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-1-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 107358215
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 178132419
tert-butyl (3R)-1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2,5-dioxopyrrolidine-3-carboxylate
CID 101032549
3-(4-methoxybenzoyl)-1-methylpyrrolidine-2,5-dione
CID 13167574
tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 129409153
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730

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).