2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate

C12H16BrNO5 — CID 129354282

IUPAC2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H]1N(C(=O)OC(C)(C)C)C(=O)[C@@H]2Br
InChIInChI=1S/C12H16BrNO5/c1-12(2,3)19-11(17)14-8-5(7(13)9(14)15)6(8)10(16)18-4/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1
InChIKeyIDBRBQSVIDEUTJ-WCTZXXKLSA-N
MW334.17 g/mol
LogP1.31
Rot. Bonds1

About 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate

2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 129354282) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID129354282
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H]1N(C(=O)OC(C)(C)C)C(=O)[C@@H]2Br
InChIInChI=1S/C12H16BrNO5/c1-12(2,3)19-11(17)14-8-5(7(13)9(14)15)6(8)10(16)18-4/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1
InChIKeyIDBRBQSVIDEUTJ-WCTZXXKLSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 6-O-methyl (1R,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 34179246
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 125181020
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 66873319
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 58414967
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 11369589

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 129354282) is 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is COC(=O)[C@@H]1[C@H]2[C@H]1N(C(=O)OC(C)(C)C)C(=O)[C@@H]2Br.
What is the InChIKey of 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is IDBRBQSVIDEUTJ-WCTZXXKLSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-12(2,3)19-11(17)14-8-5(7(13)9(14)15)6(8)10(16)18-4/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 334.17 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 129354282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).