methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate

C12H13BrClNO4 — CID 103492346

IUPACmethyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C12H13BrClNO4/c1-18-12(17)10(13)6-15-11(16)7-19-9-4-2-3-8(14)5-9/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyKHELIUUJERPHIS-UHFFFAOYSA-N
MW350.60 g/mol
LogP1.77
Rot. Bonds6

About methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate

methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate (PubChem CID 103492346) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate
PubChem CID103492346
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Namemethyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C12H13BrClNO4/c1-18-12(17)10(13)6-15-11(16)7-19-9-4-2-3-8(14)5-9/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyKHELIUUJERPHIS-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(2-phenoxyacetyl)amino]propanoate
CID 103492482
N-(2-bromo-3-ethylpentyl)-2-(3-chlorophenoxy)acetamide
CID 106288395
N-(2-bromo-4-methylpentyl)-2-(3-chlorophenoxy)acetamide
CID 107157608
2-(3-chlorophenoxy)-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701670
N-(4-chloro-2-methylbutyl)-2-(3-chlorophenoxy)acetamide
CID 114306028
[2-(2-methylpropylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803778
2-(3-chlorophenoxy)-N-(2-cyanopropyl)acetamide
CID 62652936
2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
2-(3-chlorophenoxy)-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725683
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate (CID 103492346) is methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate is COC(=O)C(Br)CNC(=O)COc1cccc(Cl)c1.
What is the InChIKey of methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate?
The InChIKey is KHELIUUJERPHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-18-12(17)10(13)6-15-11(16)7-19-9-4-2-3-8(14)5-9/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate?
methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate has a molecular weight of 350.60 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 103492346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).