diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate

C15H19BrN2O5 — CID 123619721

IUPACdiethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(Br)nc1)C(=O)OCC
InChIInChI=1S/C15H19BrN2O5/c1-3-22-13(19)8-6-11(15(21)23-4-2)18-14(20)10-5-7-12(16)17-9-10/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,18,20)
InChIKeyDHNPQNSRKMJJJH-UHFFFAOYSA-N
MW387.23 g/mol
LogP1.85
Rot. Bonds8

About diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate

diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate (PubChem CID 123619721) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
PubChem CID123619721
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Namediethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(Br)nc1)C(=O)OCC
InChIInChI=1S/C15H19BrN2O5/c1-3-22-13(19)8-6-11(15(21)23-4-2)18-14(20)10-5-7-12(16)17-9-10/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,18,20)
InChIKeyDHNPQNSRKMJJJH-UHFFFAOYSA-N
XLogP1.85
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
CID 11800215
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate?
The IUPAC name of diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate (CID 123619721) is diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate.
What is the SMILES notation for diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate?
The canonical SMILES for diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(Br)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate?
The InChIKey is DHNPQNSRKMJJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-3-22-13(19)8-6-11(15(21)23-4-2)18-14(20)10-5-7-12(16)17-9-10/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,18,20).
What are the key properties of diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate?
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate has a molecular weight of 387.23 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate is sourced from PubChem (CID 123619721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).