ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate

C13H16BrNO4 — CID 54921404

IUPACethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-2-18-13(17)9-15-12(16)6-7-19-11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyOHHCBQYLKNFMBI-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate

ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate (PubChem CID 54921404) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
PubChem CID54921404
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-2-18-13(17)9-15-12(16)6-7-19-11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyOHHCBQYLKNFMBI-UHFFFAOYSA-N
XLogP1.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012247
3-(3-bromophenoxy)-N-(2-hydroxy-2,4-dimethylpentyl)propanamide
CID 66178943
3-(3-bromophenoxy)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 43390558
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450040
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
2-(3-bromophenoxy)ethyl 2-[(4-bromobenzoyl)amino]acetate
CID 2407342
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
3-(3-bromophenoxy)-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 51146623
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate (CID 54921404) is ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate is CCOC(=O)CNC(=O)CCOc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate?
The InChIKey is OHHCBQYLKNFMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-18-13(17)9-15-12(16)6-7-19-11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate?
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate has a molecular weight of 330.18 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate is sourced from PubChem (CID 54921404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).