ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate

C13H16BrNO3 — CID 115138564

IUPACethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)7-12(16)15-8-10-6-11(14)5-4-9(10)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyBXMHMKDRLXLXRU-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.33
Rot. Bonds5

About ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate

ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate (PubChem CID 115138564) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
PubChem CID115138564
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)7-12(16)15-8-10-6-11(14)5-4-9(10)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyBXMHMKDRLXLXRU-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115187003
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
N-[(5-bromo-2-methylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110787166

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate (CID 115138564) is ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1cc(Br)ccc1C.
What is the InChIKey of ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate?
The InChIKey is BXMHMKDRLXLXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-13(17)7-12(16)15-8-10-6-11(14)5-4-9(10)2/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate?
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate has a molecular weight of 314.18 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 115138564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).