tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H22BrN3O2 — CID 70666415

IUPACtert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ncc(-c3ccc(Br)cc3)[nH]2)C[C@H]2C[C@H]21
InChIInChI=1S/C19H22BrN3O2/c1-19(2,3)25-18(24)23-15-8-12(15)9-16(23)17-21-10-14(22-17)11-4-6-13(20)7-5-11/h4-7,10,12,15-16H,8-9H2,1-3H3,(H,21,22)/t12-,15-,16?/m1/s1
InChIKeyXYCQFBXXQIPJON-CEPMMTIFSA-N
MW404.31 g/mol
LogP4.91
Rot. Bonds2

About tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 70666415) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID70666415
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Nametert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ncc(-c3ccc(Br)cc3)[nH]2)C[C@H]2C[C@H]21
InChIInChI=1S/C19H22BrN3O2/c1-19(2,3)25-18(24)23-15-8-12(15)9-16(23)17-21-10-14(22-17)11-4-6-13(20)7-5-11/h4-7,10,12,15-16H,8-9H2,1-3H3,(H,21,22)/t12-,15-,16?/m1/s1
InChIKeyXYCQFBXXQIPJON-CEPMMTIFSA-N
XLogP4.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
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
(1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 141299522
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
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 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66982489
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 70666415) is tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(c2ncc(-c3ccc(Br)cc3)[nH]2)C[C@H]2C[C@H]21.
What is the InChIKey of tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is XYCQFBXXQIPJON-CEPMMTIFSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-19(2,3)25-18(24)23-15-8-12(15)9-16(23)17-21-10-14(22-17)11-4-6-13(20)7-5-11/h4-7,10,12,15-16H,8-9H2,1-3H3,(H,21,22)/t12-,15-,16?/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 404.31 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 70666415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).