methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate

C12H15BrN2O4 — CID 54980081

IUPACmethyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H15BrN2O4/c1-14(6-5-12(18)19-2)11(17)8-15-7-9(13)3-4-10(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyPTGMMVWXQOPEKG-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.63
Rot. Bonds5

About methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate

methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate (PubChem CID 54980081) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate
PubChem CID54980081
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Namemethyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H15BrN2O4/c1-14(6-5-12(18)19-2)11(17)8-15-7-9(13)3-4-10(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyPTGMMVWXQOPEKG-UHFFFAOYSA-N
XLogP0.63
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate with MolForge

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Related Compounds

3-(4-Bromo-2-oxo-2H-pyridin-1-yl)-2,2-dimethyl-propionic acid methyl ester
CID 59635660
3-(4-Bromo-2-oxo-2H-pyridin-1-yl)-2-methyl-propionic acid methyl ester
CID 59635795
Ethyl 3-(4-bromo-2-oxo-1-pyridinyl)propanoate
CID 163395129
Methyl 3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoate
CID 28879868
Methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]propanoate
CID 40213141
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]acetic acid
CID 43245240
Ethyl 3-(5-bromo-2-oxo-1-pyridinyl)propanoate
CID 43365449
Methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]acetate
CID 43406961
Methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate
CID 47340294
Methyl 3-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]propanoate
CID 53531754
3-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]propanoic acid
CID 54899017
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-ethylamino]acetic acid
CID 54901373

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate (CID 54980081) is methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate?
The InChIKey is PTGMMVWXQOPEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-14(6-5-12(18)19-2)11(17)8-15-7-9(13)3-4-10(15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate?
methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate has a molecular weight of 331.17 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]propanoate is sourced from PubChem (CID 54980081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).