3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid

C14H18N2O4 — CID 79799484

IUPAC3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)NC(=O)CCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H18N2O4/c1-10(2)16-13(17)7-8-20-12-5-3-11(15-9-12)4-6-14(18)19/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHUEOXZPUDQMSNM-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.47
Rot. Bonds7

About 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid

3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 79799484) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID79799484
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)NC(=O)CCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H18N2O4/c1-10(2)16-13(17)7-8-20-12-5-3-11(15-9-12)4-6-14(18)19/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHUEOXZPUDQMSNM-UHFFFAOYSA-N
XLogP1.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.47
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-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581
3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79799587
3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79790192
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
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-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79800685
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410
3-(4-butan-2-ylphenoxy)-N-propan-2-ylpropanamide
CID 107669047
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
CID 83133367

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid (CID 79799484) is 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid is CC(C)NC(=O)CCOc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is HUEOXZPUDQMSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(2)16-13(17)7-8-20-12-5-3-11(15-9-12)4-6-14(18)19/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid?
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79799484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).