[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate

C13H15BrN2O3 — CID 18442967

IUPAC[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
SMILESCCCC(=O)OCC1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H15BrN2O3/c1-2-3-13(17)18-8-10-6-12(16-19-10)11-5-4-9(14)7-15-11/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyNEQLWELJDXTJSL-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.68
Rot. Bonds5

About [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate

[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate (PubChem CID 18442967) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate.

Molecular Properties

Compound Name[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
PubChem CID18442967
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
SMILESCCCC(=O)OCC1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H15BrN2O3/c1-2-3-13(17)18-8-10-6-12(16-19-10)11-5-4-9(14)7-15-11/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyNEQLWELJDXTJSL-UHFFFAOYSA-N
XLogP2.68
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
The IUPAC name of [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate (CID 18442967) is [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate.
What is the SMILES notation for [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
The canonical SMILES for [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate is CCCC(=O)OCC1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
The InChIKey is NEQLWELJDXTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-3-13(17)18-8-10-6-12(16-19-10)11-5-4-9(14)7-15-11/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate has a molecular weight of 327.18 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl butanoate is sourced from PubChem (CID 18442967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).