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

C13H15BrN2O3 — CID 162033860

IUPAC[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H15BrN2O3/c1-3-8(2)13(17)18-12-6-11(16-19-12)10-5-4-9(14)7-15-10/h4-5,7-8,12H,3,6H2,1-2H3/t8?,12-/m0/s1
InChIKeyYWJRGCNOQLSLBW-MYIOLCAUSA-N
MW327.18 g/mol
LogP2.88
Rot. Bonds4

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

[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate (PubChem CID 162033860) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
PubChem CID162033860
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H15BrN2O3/c1-3-8(2)13(17)18-12-6-11(16-19-12)10-5-4-9(14)7-15-10/h4-5,7-8,12H,3,6H2,1-2H3/t8?,12-/m0/s1
InChIKeyYWJRGCNOQLSLBW-MYIOLCAUSA-N
XLogP2.88
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
CID 69342086
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetate
CID 69440330
2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid
CID 69336948
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 68945587
[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate
CID 174486640
tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate
CID 58965114
(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59684506
3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane
CID 143143110
ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
CID 141475530
ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398304
2-[[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 141220264

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate?
The IUPAC name of [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate (CID 162033860) is [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate.
What is the SMILES notation for [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate?
The canonical SMILES for [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate?
The InChIKey is YWJRGCNOQLSLBW-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-3-8(2)13(17)18-12-6-11(16-19-12)10-5-4-9(14)7-15-10/h4-5,7-8,12H,3,6H2,1-2H3/t8?,12-/m0/s1.
What are the key properties of [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate?
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate has a molecular weight of 327.18 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate is sourced from PubChem (CID 162033860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).