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

C13H15BrN2O3 — CID 90830792

IUPAC[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C=C(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/h4-7,10,16H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyNUFXNJISILSIJG-JTQLQIEISA-N
MW327.18 g/mol
LogP2.43
Rot. Bonds5

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

[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate (PubChem CID 90830792) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate.

Molecular Properties

Compound Name[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
PubChem CID90830792
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C=C(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/h4-7,10,16H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyNUFXNJISILSIJG-JTQLQIEISA-N
XLogP2.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
CID 91156065
1-[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]-N-methylmethanamine
CID 91136720
2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol
CID 91342225
[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2318397
2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane
CID 143143145
1-[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]cyclopentan-1-ol
CID 90889085
[(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
[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl 5-[methoxycarbonyl(methyl)amino]pentanoate
CID 91575697
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
CID 162033860
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
The IUPAC name of [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate (CID 90830792) is [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate.
What is the SMILES notation for [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
The canonical SMILES for [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate is CCCC(=O)OC[C@@H]1C=C(c2ccc(Br)cn2)NO1.
What is the InChIKey of [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
The InChIKey is NUFXNJISILSIJG-JTQLQIEISA-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/h4-7,10,16H,2-3,8H2,1H3/t10-/m0/s1.
What are the key properties of [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate?
[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate has a molecular weight of 327.18 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate is sourced from PubChem (CID 90830792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).