methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate

C12H15BrN2O4 — CID 47115981

IUPACmethyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H15BrN2O4/c1-19-12(18)3-2-6-14-10(16)8-15-7-9(13)4-5-11(15)17/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyORNBSFPAJHJBGV-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.68
Rot. Bonds6

About methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate

methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate (PubChem CID 47115981) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate
PubChem CID47115981
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Namemethyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H15BrN2O4/c1-19-12(18)3-2-6-14-10(16)8-15-7-9(13)4-5-11(15)17/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyORNBSFPAJHJBGV-UHFFFAOYSA-N
XLogP0.68
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate (CID 47115981) is methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate?
The InChIKey is ORNBSFPAJHJBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-19-12(18)3-2-6-14-10(16)8-15-7-9(13)4-5-11(15)17/h4-5,7H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate?
methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate has a molecular weight of 331.17 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]butanoate is sourced from PubChem (CID 47115981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).