3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid

C15H20N2O4 — CID 79790192

IUPAC3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)CCNC(=O)COc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C15H20N2O4/c1-11(2)7-8-16-14(18)10-21-13-5-3-12(17-9-13)4-6-15(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyLOIOBEWTHFWIAU-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.72
Rot. Bonds8

About 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid

3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 79790192) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID79790192
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)CCNC(=O)COc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C15H20N2O4/c1-11(2)7-8-16-14(18)10-21-13-5-3-12(17-9-13)4-6-15(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyLOIOBEWTHFWIAU-UHFFFAOYSA-N
XLogP1.72
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.72
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-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
5-[2-(3-methylbutylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795056
2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-N-(3-methylbutyl)acetamide
CID 79799979
N-(3-methylbutyl)-2-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]acetamide
CID 79781895
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
N-(3-methylbutyl)-2-[[6-(propylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79781473
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
2-(4-bromophenoxy)-N-(3-methylbutyl)acetamide
CID 60625494
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581
3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79800685

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid (CID 79790192) is 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid is CC(C)CCNC(=O)COc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is LOIOBEWTHFWIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(2)7-8-16-14(18)10-21-13-5-3-12(17-9-13)4-6-15(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid?
3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79790192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).