tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C13H18BrN3O2 — CID 123993723

IUPACtert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ncc(Br)[nH]2)CC2CC21
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-8-4-7(8)5-9(17)11-15-6-10(14)16-11/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeySFATUXYMFGYDBM-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123993723) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123993723
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nametert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ncc(Br)[nH]2)CC2CC21
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-8-4-7(8)5-9(17)11-15-6-10(14)16-11/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeySFATUXYMFGYDBM-UHFFFAOYSA-N
XLogP3.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
tert-butyl-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]sulfanium
CID 163785404
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl (1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498993
tert-butyl (1S,3R,5S)-3-[5-[6-[3-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982259
tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]quinoxalin-6-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123682956
tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 67008703
tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58451475
tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123993723) is tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(c2ncc(Br)[nH]2)CC2CC21.
What is the InChIKey of tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is SFATUXYMFGYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-8-4-7(8)5-9(17)11-15-6-10(14)16-11/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123993723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).