methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate

C12H14BrNO4 — CID 115142532

IUPACmethyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1cc(Br)ccc1OC
InChIInChI=1S/C12H14BrNO4/c1-17-10-4-3-9(13)7-8(10)5-6-14-11(15)12(16)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyWBWSTJYJECLUOW-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate

methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate (PubChem CID 115142532) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
PubChem CID115142532
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1cc(Br)ccc1OC
InChIInChI=1S/C12H14BrNO4/c1-17-10-4-3-9(13)7-8(10)5-6-14-11(15)12(16)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyWBWSTJYJECLUOW-UHFFFAOYSA-N
XLogP1.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 115152018
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]pentanamide
CID 115156776
N-[2-(5-bromo-2-methoxyphenyl)ethyl]cyclopentanecarboxamide
CID 110788021
2-(aminomethyl)-N-[2-(5-bromo-2-methoxyphenyl)ethyl]butanamide
CID 115187049
N-[2-(5-bromo-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 110788022
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
CID 3702454
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
5-bromo-2-iodo-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 35860687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate (CID 115142532) is methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCc1cc(Br)ccc1OC.
What is the InChIKey of methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate?
The InChIKey is WBWSTJYJECLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-17-10-4-3-9(13)7-8(10)5-6-14-11(15)12(16)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate?
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate has a molecular weight of 316.15 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 115142532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).