1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid

C13H13Br2NO4 — CID 81158229

IUPAC1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(COc1ccc(Br)cc1Br)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H13Br2NO4/c14-8-2-3-10(9(15)6-8)20-7-11(17)16-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19)
InChIKeyLLINFLLBVLTOFK-UHFFFAOYSA-N
MW407.06 g/mol
LogP2.71
Rot. Bonds5

About 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81158229) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81158229
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(COc1ccc(Br)cc1Br)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H13Br2NO4/c14-8-2-3-10(9(15)6-8)20-7-11(17)16-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19)
InChIKeyLLINFLLBVLTOFK-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(2-bromophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120515100
1-[[2-(4-bromophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43239141
2-(4-bromo-2-chlorophenoxy)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62520939
2-[1-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]cyclobutyl]acetic acid
CID 79844426
1-[[2-(4-methoxyphenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158031
2-[[2-(2,4-dibromophenoxy)acetyl]amino]oxyacetic acid
CID 60668042
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530997
2-(2,4-dibromophenoxy)-N-methoxyacetamide
CID 33099382
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
2-(2,4-dibromophenoxy)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751475
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
1-[3-(4-bromophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43169472

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid (CID 81158229) is 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid is O=C(COc1ccc(Br)cc1Br)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is LLINFLLBVLTOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c14-8-2-3-10(9(15)6-8)20-7-11(17)16-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 407.06 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).