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

C13H13NO4 — CID 114028677

IUPACmethyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
SMILESC#CCC(=O)Nc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C13H13NO4/c1-3-5-12(15)14-10-6-4-7-11(8-10)18-9-13(16)17-2/h1,4,6-8H,5,9H2,2H3,(H,14,15)
InChIKeyNRGHPIXNTQCZER-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.20
Rot. Bonds5

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

methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate (PubChem CID 114028677) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
PubChem CID114028677
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
SMILESC#CCC(=O)Nc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C13H13NO4/c1-3-5-12(15)14-10-6-4-7-11(8-10)18-9-13(16)17-2/h1,4,6-8H,5,9H2,2H3,(H,14,15)
InChIKeyNRGHPIXNTQCZER-UHFFFAOYSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.20
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

methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate
CID 114028678
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
methyl 2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenoxy]acetate
CID 17341883
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
CID 119713738
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenoxy]acetate
CID 119713774
methyl 2-[3-(diethylcarbamoylamino)phenoxy]acetate
CID 112728907
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
methyl 2-[3-[(2-amino-2-methylpropanoyl)amino]phenoxy]acetate;hydrochloride
CID 119284132
methyl 2-[3-[(3,5-dimethoxybenzoyl)amino]phenoxy]acetate
CID 973408
methyl 2-[3-[(2-ethoxybenzoyl)amino]phenoxy]acetate
CID 46416869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate?
The IUPAC name of methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate (CID 114028677) is methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate?
The canonical SMILES for methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate is C#CCC(=O)Nc1cccc(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate?
The InChIKey is NRGHPIXNTQCZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-5-12(15)14-10-6-4-7-11(8-10)18-9-13(16)17-2/h1,4,6-8H,5,9H2,2H3,(H,14,15).
What are the key properties of methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate?
methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate has a molecular weight of 247.25 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate is sourced from PubChem (CID 114028677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).