tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C18H22BrN3O4 — CID 142396644

IUPACtert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOc1cc(Br)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(23)22-10-5-11(22)9-21(8-10)16-20-14-7-12(24-4)6-13(19)15(14)25-16/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyIUCAWMLASMWZPY-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396644) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142396644
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Nametert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOc1cc(Br)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(23)22-10-5-11(22)9-21(8-10)16-20-14-7-12(24-4)6-13(19)15(14)25-16/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyIUCAWMLASMWZPY-UHFFFAOYSA-N
XLogP3.80
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396247
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfonyloxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395884
ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
CID 142396077
tert-butyl 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395814
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396291
tert-butyl 3-[7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396545
tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396152
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-[7-bromo-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 159504508
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396391
tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395827
tert-butyl 3-[5-(cyanomethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396644) is tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COc1cc(Br)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is IUCAWMLASMWZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(23)22-10-5-11(22)9-21(8-10)16-20-14-7-12(24-4)6-13(19)15(14)25-16/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).