tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate

C11H12BrN3O3 — CID 126700782

IUPACtert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2nc(Br)ccc2o1
InChIInChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(16)15-9-14-8-6(17-9)4-5-7(12)13-8/h4-5H,1-3H3,(H,13,14,15,16)
InChIKeyYANJYRSHPQGTCE-UHFFFAOYSA-N
MW314.14 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate

tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate (PubChem CID 126700782) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate
PubChem CID126700782
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Nametert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2nc(Br)ccc2o1
InChIInChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(16)15-9-14-8-6(17-9)4-5-7(12)13-8/h4-5H,1-3H3,(H,13,14,15,16)
InChIKeyYANJYRSHPQGTCE-UHFFFAOYSA-N
XLogP3.33
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate
CID 163409910
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847
tert-butyl N-([1,3]thiazolo[5,4-g][1,3]benzoxazol-2-yl)carbamate
CID 146371427
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate
CID 153419377
tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169093975
tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate
CID 163391721
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725
4-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-5-carboxylic acid
CID 125454593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate (CID 126700782) is tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc2nc(Br)ccc2o1.
What is the InChIKey of tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate?
The InChIKey is YANJYRSHPQGTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-11(2,3)18-10(16)15-9-14-8-6(17-9)4-5-7(12)13-8/h4-5H,1-3H3,(H,13,14,15,16).
What are the key properties of tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate?
tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate has a molecular weight of 314.14 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate is sourced from PubChem (CID 126700782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).