diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate

C13H15BrN2O5 — CID 33240132

IUPACdiethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cncc(Br)c1)C(=O)OCC
InChIInChI=1S/C13H15BrN2O5/c1-3-20-12(18)10(13(19)21-4-2)16-11(17)8-5-9(14)7-15-6-8/h5-7,10H,3-4H2,1-2H3,(H,16,17)
InChIKeyKGDFGRXMCWBJGT-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.07
Rot. Bonds6

About diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate

diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate (PubChem CID 33240132) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
PubChem CID33240132
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namediethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cncc(Br)c1)C(=O)OCC
InChIInChI=1S/C13H15BrN2O5/c1-3-20-12(18)10(13(19)21-4-2)16-11(17)8-5-9(14)7-15-6-8/h5-7,10H,3-4H2,1-2H3,(H,16,17)
InChIKeyKGDFGRXMCWBJGT-UHFFFAOYSA-N
XLogP1.07
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
N-(1-aminopentan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191484
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
N-(1-amino-3-methylbutan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191624
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
5-bromo-N-(1-methylsulfanylpropan-2-yl)pyridine-3-carboxamide
CID 115636073
5-bromo-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 60628143
5-bromo-N-methoxypyridine-3-carboxamide
CID 51279281
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309
5-bromo-N-(3-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 131048375
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate (CID 33240132) is diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1cncc(Br)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate?
The InChIKey is KGDFGRXMCWBJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-3-20-12(18)10(13(19)21-4-2)16-11(17)8-5-9(14)7-15-6-8/h5-7,10H,3-4H2,1-2H3,(H,16,17).
What are the key properties of diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate?
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate has a molecular weight of 359.18 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate is sourced from PubChem (CID 33240132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).