ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate

C12H19NO4 — CID 154637444

IUPACethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CCN(C(C)(C)C)C1=O
InChIInChI=1S/C12H19NO4/c1-5-17-11(16)9-8(14)6-7-13(10(9)15)12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyGQXLVKBFZZMXDZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.77
Rot. Bonds2

About ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate

ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate (PubChem CID 154637444) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
PubChem CID154637444
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CCN(C(C)(C)C)C1=O
InChIInChI=1S/C12H19NO4/c1-5-17-11(16)9-8(14)6-7-13(10(9)15)12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyGQXLVKBFZZMXDZ-UHFFFAOYSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate
CID 154637383
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
CID 13216310
ethyl 2,4-dioxo-1-propylpyrrolidine-3-carboxylate
CID 14074904
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
CID 170594710
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
ethyl (3R)-1,5,5-trimethyl-2,4-dioxopiperidine-3-carboxylate
CID 175903083
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
CID 13179720

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate (CID 154637444) is ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)CCN(C(C)(C)C)C1=O.
What is the InChIKey of ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is GQXLVKBFZZMXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-17-11(16)9-8(14)6-7-13(10(9)15)12(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate?
ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 154637444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).