tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate

C15H16BrNO3 — CID 102344133

IUPACtert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Br)=Cc2cccc3c2[C@@H]1CO3
InChIInChI=1S/C15H16BrNO3/c1-15(2,3)20-14(18)17-10-8-19-11-6-4-5-9(13(10)11)7-12(17)16/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyJQUWUERKCVFLEI-JTQLQIEISA-N
MW338.20 g/mol
LogP4.06
Rot. Bonds

About tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate

tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate (PubChem CID 102344133) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate
PubChem CID102344133
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Nametert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Br)=Cc2cccc3c2[C@@H]1CO3
InChIInChI=1S/C15H16BrNO3/c1-15(2,3)20-14(18)17-10-8-19-11-6-4-5-9(13(10)11)7-12(17)16/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyJQUWUERKCVFLEI-JTQLQIEISA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate (CID 102344133) is tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate is CC(C)(C)OC(=O)N1C(Br)=Cc2cccc3c2[C@@H]1CO3.
What is the InChIKey of tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate?
The InChIKey is JQUWUERKCVFLEI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-15(2,3)20-14(18)17-10-8-19-11-6-4-5-9(13(10)11)7-12(17)16/h4-7,10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate?
tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-6-bromo-2-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene-5-carboxylate is sourced from PubChem (CID 102344133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).