tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C18H21BrClN3O3 — CID 142396291

IUPACtert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(Cl)ccc(Br)c3o1)C2
InChIInChI=1S/C18H21BrClN3O3/c1-18(2,3)26-17(24)23-10-4-5-11(23)9-22(8-10)16-21-14-13(20)7-6-12(19)15(14)25-16/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyAOIQCFMLGGJQIA-UHFFFAOYSA-N
MW442.74 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396291) has the molecular formula C18H21BrClN3O3 and a molecular weight of 442.74 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142396291
Molecular FormulaC18H21BrClN3O3
Molecular Weight442.74 g/mol
Exact Mass441.05
IUPAC Nametert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(Cl)ccc(Br)c3o1)C2
InChIInChI=1S/C18H21BrClN3O3/c1-18(2,3)26-17(24)23-10-4-5-11(23)9-22(8-10)16-21-14-13(20)7-6-12(19)15(14)25-16/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyAOIQCFMLGGJQIA-UHFFFAOYSA-N
XLogP4.83
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.74
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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-[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
3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191667
tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396082
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-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396644
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
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-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395735
tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396302
3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192225
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142395956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396291) is tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(Cl)ccc(Br)c3o1)C2.
What is the InChIKey of tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AOIQCFMLGGJQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O3/c1-18(2,3)26-17(24)23-10-4-5-11(23)9-22(8-10)16-21-14-13(20)7-6-12(19)15(14)25-16/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 442.74 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).