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

C13H15BrN2O3 — CID 69342086

IUPACmethyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
SMILESCCC(C(=O)OC)C1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H15BrN2O3/c1-3-9(13(17)18-2)12-6-11(16-19-12)10-5-4-8(14)7-15-10/h4-5,7,9,12H,3,6H2,1-2H3
InChIKeyOYFLTGCGGMXVLE-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.54
Rot. Bonds4

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

methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate (PubChem CID 69342086) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
PubChem CID69342086
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namemethyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
SMILESCCC(C(=O)OC)C1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H15BrN2O3/c1-3-9(13(17)18-2)12-6-11(16-19-12)10-5-4-8(14)7-15-10/h4-5,7,9,12H,3,6H2,1-2H3
InChIKeyOYFLTGCGGMXVLE-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
CID 162033860
[(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
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-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate
CID 174486640
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 methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate (CID 69342086) is methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate is CCC(C(=O)OC)C1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
The InChIKey is OYFLTGCGGMXVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-3-9(13(17)18-2)12-6-11(16-19-12)10-5-4-8(14)7-15-10/h4-5,7,9,12H,3,6H2,1-2H3.
What are the key properties of methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate has a molecular weight of 327.18 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 69342086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).