tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14BrNO3 — CID 156705307

IUPACtert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1C=C2Br
InChIInChI=1S/C11H14BrNO3/c1-11(2,3)16-10(15)13-6-4-7(9(13)14)8(12)5-6/h5-7H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyVBABFXDNSBQFSD-RQJHMYQMSA-N
MW288.14 g/mol
LogP2.43
Rot. Bonds

About tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 156705307) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID156705307
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nametert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1C=C2Br
InChIInChI=1S/C11H14BrNO3/c1-11(2,3)16-10(15)13-6-4-7(9(13)14)8(12)5-6/h5-7H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyVBABFXDNSBQFSD-RQJHMYQMSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

(1S,4R)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10910778
tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 11528673
(1R,4S)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11830665
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15319948
Butyl 3-oxo-2-azabicyclo(2,2,1)hept-5-ene-2-carboxylate
CID 18324625
tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59671330
tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 169171262
tert-butyl (1R,4S,5S)-4-bromo-7-oxo-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 90326994
tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 134963636
Tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130003911
tert-butyl (1R,4R,7R)-7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130941719
Ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14282865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 156705307) is tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1C=C2Br.
What is the InChIKey of tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VBABFXDNSBQFSD-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-11(2,3)16-10(15)13-6-4-7(9(13)14)8(12)5-6/h5-7H,4H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 288.14 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-bromo-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 156705307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).