3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid

C14H16N2O4 — CID 79800685

IUPAC3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
SMILESC=CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H16N2O4/c1-3-8-15-14(19)10(2)20-12-6-4-11(16-9-12)5-7-13(17)18/h3-7,9-10H,1,8H2,2H3,(H,15,19)(H,17,18)
InChIKeyDPGDZJXHZKKGCX-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.25
Rot. Bonds7

About 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid

3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid (PubChem CID 79800685) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
PubChem CID79800685
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
SMILESC=CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H16N2O4/c1-3-8-15-14(19)10(2)20-12-6-4-11(16-9-12)5-7-13(17)18/h3-7,9-10H,1,8H2,2H3,(H,15,19)(H,17,18)
InChIKeyDPGDZJXHZKKGCX-UHFFFAOYSA-N
XLogP1.25
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-N-prop-2-enylpropanamide
CID 79794355
3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79799587
2-naphthalen-2-yloxy-N-prop-2-enylpropanamide
CID 12873693
2-(4-iodophenoxy)-N-prop-2-enylpropanamide
CID 60675232
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
2-[4-(2-aminoethyl)phenoxy]-N-prop-2-enylpropanamide
CID 54931120
(2S)-2-(3,5-dimethylphenoxy)-N-prop-2-enylpropanamide
CID 40742748
3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79790192
(2R)-2-(3-aminophenoxy)-N-prop-2-enylpropanamide
CID 93455625
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
2-[4-[1-(methylamino)propyl]phenoxy]-N-prop-2-enylpropanamide
CID 60889157

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid (CID 79800685) is 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid is C=CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DPGDZJXHZKKGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-8-15-14(19)10(2)20-12-6-4-11(16-9-12)5-7-13(17)18/h3-7,9-10H,1,8H2,2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79800685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).