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

C14H18N2O4 — CID 79799587

IUPAC3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)NC(=O)C(C)Oc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H18N2O4/c1-9(2)16-14(19)10(3)20-12-6-4-11(15-8-12)5-7-13(17)18/h4-10H,1-3H3,(H,16,19)(H,17,18)
InChIKeyBWWHTCGINQRNFN-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.47
Rot. Bonds6

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

3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid (PubChem CID 79799587) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
PubChem CID79799587
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)NC(=O)C(C)Oc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H18N2O4/c1-9(2)16-14(19)10(3)20-12-6-4-11(15-8-12)5-7-13(17)18/h4-10H,1-3H3,(H,16,19)(H,17,18)
InChIKeyBWWHTCGINQRNFN-UHFFFAOYSA-N
XLogP1.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79800685
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
2-(3,4-dichlorophenoxy)-N-propan-2-ylpropanamide
CID 47109802
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659
3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79790192
2-[[6-(methylaminomethyl)-3-pyridinyl]oxy]-N-pentan-3-ylpropanamide
CID 79775506
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]oxypyridine-2-carboxylic acid
CID 79794170
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
(2R)-2-(4-benzoylphenoxy)-N-propan-2-ylpropanamide
CID 40747363

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid (CID 79799587) is 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid is CC(C)NC(=O)C(C)Oc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
The InChIKey is BWWHTCGINQRNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)16-14(19)10(3)20-12-6-4-11(15-8-12)5-7-13(17)18/h4-10H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid?
3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.47, 6 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-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79799587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).