[2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate

C11H13BrN2O3 — CID 2411627

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-7(2)14-10(15)6-17-11(16)8-3-9(12)5-13-4-8/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyZYMASEJDAHQZCY-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.53
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2411627) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate
PubChem CID2411627
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-7(2)14-10(15)6-17-11(16)8-3-9(12)5-13-4-8/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyZYMASEJDAHQZCY-UHFFFAOYSA-N
XLogP1.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate (CID 2411627) is [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate is CC(C)NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is ZYMASEJDAHQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7(2)14-10(15)6-17-11(16)8-3-9(12)5-13-4-8/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2411627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).