[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C11H11BrN2O5 — CID 2629648

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C11H11BrN2O5/c1-2-18-11(17)14-9(15)6-19-10(16)7-3-8(12)5-13-4-7/h3-5H,2,6H2,1H3,(H,14,15,17)
InChIKeyDUTKAKJGJLMNPA-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.27
Rot. Bonds4

About [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2629648) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2629648
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C11H11BrN2O5/c1-2-18-11(17)14-9(15)6-19-10(16)7-3-8(12)5-13-4-7/h3-5H,2,6H2,1H3,(H,14,15,17)
InChIKeyDUTKAKJGJLMNPA-UHFFFAOYSA-N
XLogP1.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2488868
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
diethyl 5-[[2-(5-bromopyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2680713
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2629648) is [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is CCOC(=O)NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is DUTKAKJGJLMNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-2-18-11(17)14-9(15)6-19-10(16)7-3-8(12)5-13-4-7/h3-5H,2,6H2,1H3,(H,14,15,17).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 331.12 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).