3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid

C12H14N2O4 — CID 79169478

IUPAC3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)COc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C12H14N2O4/c1-8-3-5-10(18-7-11(15)13-2)9(14-8)4-6-12(16)17/h3-6H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyLJKNRTVLVBDJSC-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.61
Rot. Bonds5

About 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid

3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 79169478) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID79169478
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)COc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C12H14N2O4/c1-8-3-5-10(18-7-11(15)13-2)9(14-8)4-6-12(16)17/h3-6H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyLJKNRTVLVBDJSC-UHFFFAOYSA-N
XLogP0.61
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 80693658
3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
CID 79169473
3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169712
3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169476
2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-N-methylacetamide
CID 79157830
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
CID 115514451
(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 114528483
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 82929379
3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 79169558

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid (CID 79169478) is 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid is CNC(=O)COc1ccc(C)nc1C=CC(=O)O.
What is the InChIKey of 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is LJKNRTVLVBDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-3-5-10(18-7-11(15)13-2)9(14-8)4-6-12(16)17/h3-6H,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79169478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).