tert-butyl 3-bromo-5-[(5S)-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

C38H38Br2N4O6 — CID 158958891

IUPACtert-butyl 3-bromo-5-[(5S)-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
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@@H](c3ccccn3)C2)c1.CC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@H](c3ccccn3)C2)c1
InChIInChI=1S/2C19H19BrN2O3/c2*1-19(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/h2*4-10,17H,11H2,1-3H3/t2*17-/m10/s1
InChIKeyJMJCKWCMEHPVFI-QAOGLABXSA-N
MW806.55 g/mol
LogP9.33
Rot. Bonds6

About tert-butyl 3-bromo-5-[(5S)-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

tert-butyl 3-bromo-5-[(5S)-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 158958891) has the molecular formula C38H38Br2N4O6 and a molecular weight of 806.55 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[(5S)-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.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[(5S)-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 CID158958891
Molecular FormulaC38H38Br2N4O6
Molecular Weight806.55 g/mol
Exact Mass804.12
IUPAC Nametert-butyl 3-bromo-5-[(5S)-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
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@@H](c3ccccn3)C2)c1.CC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@H](c3ccccn3)C2)c1
InChIInChI=1S/2C19H19BrN2O3/c2*1-19(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/h2*4-10,17H,11H2,1-3H3/t2*17-/m10/s1
InChIKeyJMJCKWCMEHPVFI-QAOGLABXSA-N
XLogP9.33
TPSA121.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.55
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-bromo-5-[(5S)-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 with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(5-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
CID 58095995
(3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
CID 58096022
(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 87195508
(E)-3-(((quinolin-8-ylmethylene)amino)oxy)butyl 2-bromobenzoate
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[(3-Fluorophenyl)-pyridin-2-ylmethyl] 4-bromobenzoate
CID 56319915
[(3-Fluorophenyl)-pyridin-2-ylmethyl] 4-bromo-2-fluorobenzoate
CID 60255106
[Phenyl(pyridin-2-yl)methyl] 2-bromo-4-fluorobenzoate
CID 60379613
[Phenyl(pyridin-2-yl)methyl] 5-bromo-2-fluorobenzoate
CID 133803604
[3-Bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate
CID 11158192
Cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate
CID 21333403
1-(Bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[(5S)-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?
The IUPAC name of tert-butyl 3-bromo-5-[(5S)-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 (CID 158958891) is tert-butyl 3-bromo-5-[(5S)-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.
What is the SMILES notation for tert-butyl 3-bromo-5-[(5S)-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?
The canonical SMILES for tert-butyl 3-bromo-5-[(5S)-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 is CC(C)(C)OC(=O)c1cc(Br)cc(C2=NO[C@@H](c3ccccn3)C2)c1.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-[(5S)-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?
The InChIKey is JMJCKWCMEHPVFI-QAOGLABXSA-N. The full InChI is InChI=1S/2C19H19BrN2O3/c2*1-19(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/h2*4-10,17H,11H2,1-3H3/t2*17-/m10/s1.
What are the key properties of tert-butyl 3-bromo-5-[(5S)-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?
tert-butyl 3-bromo-5-[(5S)-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 806.55 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[(5S)-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 is sourced from PubChem (CID 158958891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).