[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate

C16H13BrN2O3 — CID 2318397

IUPAC[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1C=C(c2ccccn2)NO1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)16(20)21-10-13-9-15(19-22-13)14-3-1-2-8-18-14/h1-9,13,19H,10H2/t13-/m0/s1
InChIKeyPFAQCBGWGITQIA-ZDUSSCGKSA-N
MW361.20 g/mol
LogP2.95
Rot. Bonds4

About [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate

[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (PubChem CID 2318397) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
PubChem CID2318397
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1C=C(c2ccccn2)NO1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)16(20)21-10-13-9-15(19-22-13)14-3-1-2-8-18-14/h1-9,13,19H,10H2/t13-/m0/s1
InChIKeyPFAQCBGWGITQIA-ZDUSSCGKSA-N
XLogP2.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2316969
[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
CID 90830792
benzyl 4-bromobenzoate
CID 603177
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate
CID 14840714
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
CID 176753123
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23736695
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
CID 22865608
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (CID 2318397) is [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is O=C(OC[C@@H]1C=C(c2ccccn2)NO1)c1ccc(Br)cc1.
What is the InChIKey of [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is PFAQCBGWGITQIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)16(20)21-10-13-9-15(19-22-13)14-3-1-2-8-18-14/h1-9,13,19H,10H2/t13-/m0/s1.
What are the key properties of [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate has a molecular weight of 361.20 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 2318397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).