methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate

C9H13NO4 — CID 19898238

IUPACmethyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)NC1=O
InChIInChI=1S/C9H13NO4/c1-9(2)4-5(11)6(7(12)10-9)8(13)14-3/h6H,4H2,1-3H3,(H,10,12)
InChIKeyFCXDIYVVOCFIMV-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.36
Rot. Bonds1

About methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate

methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate (PubChem CID 19898238) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
PubChem CID19898238
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)NC1=O
InChIInChI=1S/C9H13NO4/c1-9(2)4-5(11)6(7(12)10-9)8(13)14-3/h6H,4H2,1-3H3,(H,10,12)
InChIKeyFCXDIYVVOCFIMV-UHFFFAOYSA-N
XLogP-0.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 169448857
methyl 8,10-dioxo-7-azadispiro[2.0.24.43]decane-9-carboxylate
CID 59558623
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
CID 126971567
3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione
CID 19898159
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
methyl 2,4-dioxooxolane-3-carboxylate
CID 50924417
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
CID 1491703
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
[(3R)-2,2-dimethyl-4-oxoazetidin-3-yl] acetate
CID 59991126

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate (CID 19898238) is methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate is COC(=O)C1C(=O)CC(C)(C)NC1=O.
What is the InChIKey of methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is FCXDIYVVOCFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)4-5(11)6(7(12)10-9)8(13)14-3/h6H,4H2,1-3H3,(H,10,12).
What are the key properties of methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate?
methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 19898238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).