ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate

C12H14BrNO4 — CID 115141965

IUPACethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cc(Br)ccc1OC
InChIInChI=1S/C12H14BrNO4/c1-3-18-12(16)11(15)14-7-8-6-9(13)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeySRTYGVJQUBOMHG-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate

ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate (PubChem CID 115141965) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
PubChem CID115141965
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nameethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cc(Br)ccc1OC
InChIInChI=1S/C12H14BrNO4/c1-3-18-12(16)11(15)14-7-8-6-9(13)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeySRTYGVJQUBOMHG-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
ethyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoacetate
CID 115141968
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate
CID 70658842
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115154641
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate (CID 115141965) is ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate?
The InChIKey is SRTYGVJQUBOMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-3-18-12(16)11(15)14-7-8-6-9(13)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate?
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate has a molecular weight of 316.15 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 115141965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).