methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate

C13H16N2O4 — CID 176957322

IUPACmethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C
InChIInChI=1S/C13H16N2O4/c1-13(2,3)12(18)15-9-5-6-14-7-8(9)10(16)11(17)19-4/h5-7H,1-4H3,(H,14,15,18)
InChIKeyVNQFIAHJOGPUCA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.42
Rot. Bonds3

About methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate

methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate (PubChem CID 176957322) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
PubChem CID176957322
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C
InChIInChI=1S/C13H16N2O4/c1-13(2,3)12(18)15-9-5-6-14-7-8(9)10(16)11(17)19-4/h5-7H,1-4H3,(H,14,15,18)
InChIKeyVNQFIAHJOGPUCA-UHFFFAOYSA-N
XLogP1.42
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
CID 6932609
2,2-dimethyl-N-[3-(4-methylbenzoyl)-4-pyridinyl]propanamide
CID 146673955
N-(3-formyl-4-pyridinyl)-2,2-dimethylpropanamide
CID 2779664
[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate
CID 90842056
ethyl 3-(2,2-dimethylpropanoylamino)pyridine-4-carboxylate
CID 139270358
methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
CID 146160461
ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid
CID 157358199
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane
CID 157427656
2-bromo-N-(3-bromo-4-pyridinyl)-2-methylpropanamide
CID 114328998
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
N-[4-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 135084117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate (CID 176957322) is methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate is COC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate?
The InChIKey is VNQFIAHJOGPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)12(18)15-9-5-6-14-7-8(9)10(16)11(17)19-4/h5-7H,1-4H3,(H,14,15,18).
What are the key properties of methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate?
methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate has a molecular weight of 264.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 176957322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).