tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate

C15H17BrN2O3 — CID 170951246

IUPACtert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C15H17BrN2O3/c1-15(2,3)21-14(19)18-7-9(8-18)13-17-11-6-10(16)4-5-12(11)20-13/h4-6,9H,7-8H2,1-3H3
InChIKeyDJHUPKUBTPSSOU-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate

tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate (PubChem CID 170951246) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
PubChem CID170951246
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nametert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C15H17BrN2O3/c1-15(2,3)21-14(19)18-7-9(8-18)13-17-11-6-10(16)4-5-12(11)20-13/h4-6,9H,7-8H2,1-3H3
InChIKeyDJHUPKUBTPSSOU-UHFFFAOYSA-N
XLogP3.92
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate (CID 170951246) is tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc3cc(Br)ccc3o2)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate?
The InChIKey is DJHUPKUBTPSSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-15(2,3)21-14(19)18-7-9(8-18)13-17-11-6-10(16)4-5-12(11)20-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate has a molecular weight of 353.22 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 170951246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).