ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate

C14H15NO4 — CID 107991028

IUPACethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate
SMILESCC#CC(=O)Nc1cccc(OCC(=O)OCC)c1
InChIInChI=1S/C14H15NO4/c1-3-6-13(16)15-11-7-5-8-12(9-11)19-10-14(17)18-4-2/h5,7-9H,4,10H2,1-2H3,(H,15,16)
InChIKeyASIFOXHELWZHCJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate

ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate (PubChem CID 107991028) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate
PubChem CID107991028
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate
SMILESCC#CC(=O)Nc1cccc(OCC(=O)OCC)c1
InChIInChI=1S/C14H15NO4/c1-3-6-13(16)15-11-7-5-8-12(9-11)19-10-14(17)18-4-2/h5,7-9H,4,10H2,1-2H3,(H,15,16)
InChIKeyASIFOXHELWZHCJ-UHFFFAOYSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetate
CID 78917130
ethyl 2-[3-(tert-butylcarbamoylamino)phenoxy]acetate
CID 60970804
ethyl 2-[3-(methanesulfonamido)phenoxy]acetate
CID 60749083
ethyl 2-[3-[(2-fluorobenzoyl)amino]phenoxy]acetate
CID 39269783
ethyl 2-[3-[(2-naphthalen-1-ylacetyl)amino]phenoxy]acetate
CID 39269822
ethyl 2-[3-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
CID 86963712
ethyl 2-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenoxy]acetate
CID 39269639
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
CID 129377005
ethyl 2-[3-[3-(2,3-dichlorophenyl)propanoylamino]phenoxy]acetate
CID 55706670
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate?
The IUPAC name of ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate (CID 107991028) is ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate is CC#CC(=O)Nc1cccc(OCC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate?
The InChIKey is ASIFOXHELWZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-6-13(16)15-11-7-5-8-12(9-11)19-10-14(17)18-4-2/h5,7-9H,4,10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate?
ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate is sourced from PubChem (CID 107991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).