methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate

C13H16BrNO4 — CID 115174400

IUPACmethyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-15(12(16)7-13(17)19-3)8-9-4-5-11(18-2)10(14)6-9/h4-6H,7-8H2,1-3H3
InChIKeyOVDJSIDSAWOFGT-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate

methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate (PubChem CID 115174400) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate
PubChem CID115174400
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-15(12(16)7-13(17)19-3)8-9-4-5-11(18-2)10(14)6-9/h4-6H,7-8H2,1-3H3
InChIKeyOVDJSIDSAWOFGT-UHFFFAOYSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
CID 115192752
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072
3-(3-bromo-4-methoxyphenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 60740275
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 60670069
3-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]-N-methylpropanamide
CID 55574705
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate (CID 115174400) is methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate is COC(=O)CC(=O)N(C)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate?
The InChIKey is OVDJSIDSAWOFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-15(12(16)7-13(17)19-3)8-9-4-5-11(18-2)10(14)6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate?
methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate has a molecular weight of 330.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate is sourced from PubChem (CID 115174400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).