ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate

C12H19NO4 — CID 114501322

IUPACethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(=O)C(C)C1
InChIInChI=1S/C12H19NO4/c1-3-17-12(16)6-10(14)8-13-5-4-11(15)9(2)7-13/h9H,3-8H2,1-2H3
InChIKeyHJUHKYKIZYASRQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.42
Rot. Bonds5

About ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate

ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate (PubChem CID 114501322) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate
PubChem CID114501322
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(=O)C(C)C1
InChIInChI=1S/C12H19NO4/c1-3-17-12(16)6-10(14)8-13-5-4-11(15)9(2)7-13/h9H,3-8H2,1-2H3
InChIKeyHJUHKYKIZYASRQ-UHFFFAOYSA-N
XLogP0.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]acetate
CID 114501184
ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate
CID 63897380
ethyl (3S)-3-methyl-4-oxopiperidine-1-carboxylate
CID 34180905
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
N-(cyclopropylmethyl)-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500254
N-butan-2-yl-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500179
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
CID 63898307
methyl 2-(3-ethyl-4-oxopiperidin-1-yl)acetate
CID 114509007
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
1-(2-ethoxyacetyl)-3-methylpiperidin-4-one
CID 114499683
2-amino-3-(3-methyl-4-oxopiperidin-1-yl)propanamide
CID 114501145
N-(2-cyanoethyl)-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate (CID 114501322) is ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCC(=O)C(C)C1.
What is the InChIKey of ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate?
The InChIKey is HJUHKYKIZYASRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-12(16)6-10(14)8-13-5-4-11(15)9(2)7-13/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate?
ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate has a molecular weight of 241.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 114501322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).