3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid

C13H16N2O4 — CID 79799581

IUPAC3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)CCCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H16N2O4/c1-14-12(16)3-2-8-19-11-6-4-10(15-9-11)5-7-13(17)18/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyRAXYMZTTXRBYLQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.08
Rot. Bonds7

About 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid

3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 79799581) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID79799581
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)CCCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H16N2O4/c1-14-12(16)3-2-8-19-11-6-4-10(15-9-11)5-7-13(17)18/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyRAXYMZTTXRBYLQ-UHFFFAOYSA-N
XLogP1.08
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79790192
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
N-methyl-4-[4-(methylaminomethyl)phenoxy]butanamide
CID 63892447

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid (CID 79799581) is 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid is CNC(=O)CCCOc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is RAXYMZTTXRBYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14-12(16)3-2-8-19-11-6-4-10(15-9-11)5-7-13(17)18/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid?
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79799581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).