tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

C12H16BrNO3 — CID 134963636

IUPACtert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1C=C[C@H]2Br
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-4-5-9(13)8(6-7)10(14)15/h4-5,7-9H,6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyAZKRRGNKQIYQEI-IWSPIJDZSA-N
MW302.17 g/mol
LogP2.47
Rot. Bonds

About tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (PubChem CID 134963636) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
PubChem CID134963636
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1C=C[C@H]2Br
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-4-5-9(13)8(6-7)10(14)15/h4-5,7-9H,6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyAZKRRGNKQIYQEI-IWSPIJDZSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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
7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 58414967
Tert-butyl 1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 68008024
(6R,7S)-2-Boc-2-aza-bicyclo[2.2.1]hept-5-EN-3-one
CID 68257580
tert-butyl (1R,5S)-4-bromo-7-oxo-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 90369441
tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 91987650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (CID 134963636) is tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1C=C[C@H]2Br.
What is the InChIKey of tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The InChIKey is AZKRRGNKQIYQEI-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-4-5-9(13)8(6-7)10(14)15/h4-5,7-9H,6H2,1-3H3/t7-,8-,9-/m1/s1.
What are the key properties of tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5S)-2-bromo-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is sourced from PubChem (CID 134963636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).