tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C17H17BrN2O4 — CID 46904970

IUPACtert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(-c3ccc(Br)cc3)c2C1=O
InChIInChI=1S/C17H17BrN2O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyIAHAPAOQVRUMOJ-UHFFFAOYSA-N
MW393.24 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 46904970) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID46904970
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Nametert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(-c3ccc(Br)cc3)c2C1=O
InChIInChI=1S/C17H17BrN2O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyIAHAPAOQVRUMOJ-UHFFFAOYSA-N
XLogP4.04
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
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tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
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tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 46904970) is tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(-c3ccc(Br)cc3)c2C1=O.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is IAHAPAOQVRUMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 393.24 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 46904970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).