ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate

C13H21NO4 — CID 154637383

IUPACethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CCN(CC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO4/c1-5-18-12(17)10-9(15)6-7-14(11(10)16)8-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyYMZHGTQRTYBLKX-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.01
Rot. Bonds3

About ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate

ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate (PubChem CID 154637383) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate
PubChem CID154637383
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CCN(CC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO4/c1-5-18-12(17)10-9(15)6-7-14(11(10)16)8-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyYMZHGTQRTYBLKX-UHFFFAOYSA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.01
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-tert-butyl-2,4-dioxopiperidine-3-carboxylate
CID 154637444
ethyl 2,4-dioxo-1-propylpyrrolidine-3-carboxylate
CID 14074904
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
CID 13216310
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
CID 170594710
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 130432586
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate (CID 154637383) is ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)CCN(CC(C)(C)C)C1=O.
What is the InChIKey of ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is YMZHGTQRTYBLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-18-12(17)10-9(15)6-7-14(11(10)16)8-13(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate?
ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 154637383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).