methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate

C8H11NO4 — CID 117273473

IUPACmethyl 1-methyl-2,3-dioxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C)C(=O)C1=O
InChIInChI=1S/C8H11NO4/c1-9-4-3-5(8(12)13-2)6(10)7(9)11/h5H,3-4H2,1-2H3
InChIKeyCMJNYUHDNNGFSX-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.79
Rot. Bonds1

About methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate

methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate (PubChem CID 117273473) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2,3-dioxopiperidine-4-carboxylate
PubChem CID117273473
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 1-methyl-2,3-dioxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C)C(=O)C1=O
InChIInChI=1S/C8H11NO4/c1-9-4-3-5(8(12)13-2)6(10)7(9)11/h5H,3-4H2,1-2H3
InChIKeyCMJNYUHDNNGFSX-UHFFFAOYSA-N
XLogP-0.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.79
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 1-methyl-2,3-dioxopiperidine-4-carboxylate?
The IUPAC name of methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate (CID 117273473) is methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate?
The canonical SMILES for methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate is COC(=O)C1CCN(C)C(=O)C1=O.
What is the InChIKey of methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate?
The InChIKey is CMJNYUHDNNGFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-9-4-3-5(8(12)13-2)6(10)7(9)11/h5H,3-4H2,1-2H3.
What are the key properties of methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate?
methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate is sourced from PubChem (CID 117273473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).