methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate

C9H13NO4 — CID 162414773

IUPACmethyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)N1CCCC1
InChIInChI=1S/C9H13NO4/c1-14-9(13)7(11)6-8(12)10-4-2-3-5-10/h2-6H2,1H3
InChIKeyXXANYWLWPQKJEH-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.26
Rot. Bonds3

About methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate

methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate (PubChem CID 162414773) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate
PubChem CID162414773
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)N1CCCC1
InChIInChI=1S/C9H13NO4/c1-14-9(13)7(11)6-8(12)10-4-2-3-5-10/h2-6H2,1H3
InChIKeyXXANYWLWPQKJEH-UHFFFAOYSA-N
XLogP-0.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.26
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate (CID 162414773) is methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate is COC(=O)C(=O)CC(=O)N1CCCC1.
What is the InChIKey of methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate?
The InChIKey is XXANYWLWPQKJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-14-9(13)7(11)6-8(12)10-4-2-3-5-10/h2-6H2,1H3.
What are the key properties of methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate?
methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate has a molecular weight of 199.21 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 162414773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).