tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

C17H20BrNO3 — CID 164585631

IUPACtert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@H](c3ccc(Br)cc3)[C@@H]1C2
InChIInChI=1S/C17H20BrNO3/c1-17(2,3)22-16(21)19-14-9-11(15(19)20)8-13(14)10-4-6-12(18)7-5-10/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyHFPURBHJBCJICK-YUTCNCBUSA-N
MW366.26 g/mol
LogP4.09
Rot. Bonds1

About tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164585631) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164585631
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Nametert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@H](c3ccc(Br)cc3)[C@@H]1C2
InChIInChI=1S/C17H20BrNO3/c1-17(2,3)22-16(21)19-14-9-11(15(19)20)8-13(14)10-4-6-12(18)7-5-10/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyHFPURBHJBCJICK-YUTCNCBUSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164585631) is tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@H](c3ccc(Br)cc3)[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HFPURBHJBCJICK-YUTCNCBUSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-17(2,3)22-16(21)19-14-9-11(15(19)20)8-13(14)10-4-6-12(18)7-5-10/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164585631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).