tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate

C19H19BrN2O3 — CID 58096177

IUPACtert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@@H](c3ccccn3)C2)c1
InChIInChI=1S/C19H19BrN2O3/c1-19(2,3)24-18(23)13-8-12(9-14(20)10-13)16-11-17(25-22-16)15-6-4-5-7-21-15/h4-10,17H,11H2,1-3H3/t17-/m1/s1
InChIKeyCFRNJXMXDWBNCB-QGZVFWFLSA-N
MW403.28 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate

tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate (PubChem CID 58096177) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
PubChem CID58096177
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Nametert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@@H](c3ccccn3)C2)c1
InChIInChI=1S/C19H19BrN2O3/c1-19(2,3)24-18(23)13-8-12(9-14(20)10-13)16-11-17(25-22-16)15-6-4-5-7-21-15/h4-10,17H,11H2,1-3H3/t17-/m1/s1
InChIKeyCFRNJXMXDWBNCB-QGZVFWFLSA-N
XLogP4.67
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The IUPAC name of tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate (CID 58096177) is tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate is CC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@@H](c3ccccn3)C2)c1.
What is the InChIKey of tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The InChIKey is CFRNJXMXDWBNCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-19(2,3)24-18(23)13-8-12(9-14(20)10-13)16-11-17(25-22-16)15-6-4-5-7-21-15/h4-10,17H,11H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate has a molecular weight of 403.28 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 58096177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).