1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol

C13H17BrN2O3 — CID 58965085

IUPAC1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,17)8-18-7-10-5-12(16-19-10)11-4-3-9(14)6-15-11/h3-4,6,10,17H,5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBMOOYTVZHQLAJQ-JTQLQIEISA-N
MW329.19 g/mol
LogP2.12
Rot. Bonds5

About 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol

1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol (PubChem CID 58965085) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol
PubChem CID58965085
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,17)8-18-7-10-5-12(16-19-10)11-4-3-9(14)6-15-11/h3-4,6,10,17H,5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBMOOYTVZHQLAJQ-JTQLQIEISA-N
XLogP2.12
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol (CID 58965085) is 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol is CC(C)(O)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol?
The InChIKey is BMOOYTVZHQLAJQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,17)8-18-7-10-5-12(16-19-10)11-4-3-9(14)6-15-11/h3-4,6,10,17H,5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol?
1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol has a molecular weight of 329.19 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 58965085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).