methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate

C14H19NO3 — CID 82740931

IUPACmethyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate
SMILESCCc1cccnc1C(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C14H19NO3/c1-5-10-7-6-8-15-12(10)13(16)11(9(2)3)14(17)18-4/h6-9,11H,5H2,1-4H3
InChIKeyZNHAFPSUEMCBQZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate

methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate (PubChem CID 82740931) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate
PubChem CID82740931
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate
SMILESCCc1cccnc1C(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C14H19NO3/c1-5-10-7-6-8-15-12(10)13(16)11(9(2)3)14(17)18-4/h6-9,11H,5H2,1-4H3
InChIKeyZNHAFPSUEMCBQZ-UHFFFAOYSA-N
XLogP2.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
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

methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate
CID 103445027
1-(3-ethyl-2-pyridinyl)-2-methylpropan-1-one
CID 82730826
2-ethyl-1-(3-ethyl-2-pyridinyl)butan-1-one
CID 82730694
3-[(2S)-2-amino-3-methoxy-3-oxopropyl]pyridine-2-carboxylic acid
CID 171238555
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
methyl (2R)-2-(2-ethylphenoxy)propanoate
CID 103337851
methyl 2-(2-ethylphenoxy)propanoate
CID 60643103
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
1-(3-ethyl-2-pyridinyl)-2-(4-propan-2-ylphenyl)ethanone
CID 82730236
(3-ethyl-2-pyridinyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543464
3-(2-ethylphenyl)pyridine-2-carboxamide
CID 174881246
methyl 2-(ethylamino)-4-(2-ethylphenoxy)butanoate
CID 55143393

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate (CID 82740931) is methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate is CCc1cccnc1C(=O)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate?
The InChIKey is ZNHAFPSUEMCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-10-7-6-8-15-12(10)13(16)11(9(2)3)14(17)18-4/h6-9,11H,5H2,1-4H3.
What are the key properties of methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate?
methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate has a molecular weight of 249.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate is sourced from PubChem (CID 82740931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).