tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C20H24BrN3O2 — CID 66620372

IUPACtert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H24BrN3O2/c1-19(2,3)26-18(25)24-12-20(8-9-20)10-16(24)17-22-11-15(23-17)13-4-6-14(21)7-5-13/h4-7,11,16H,8-10,12H2,1-3H3,(H,22,23)
InChIKeyODROWAJIXATZEA-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 66620372) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID66620372
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Nametert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H24BrN3O2/c1-19(2,3)26-18(25)24-12-20(8-9-20)10-16(24)17-22-11-15(23-17)13-4-6-14(21)7-5-13/h4-7,11,16H,8-10,12H2,1-3H3,(H,22,23)
InChIKeyODROWAJIXATZEA-UHFFFAOYSA-N
XLogP5.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 122450843
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
methyl N-[2-[(6R)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
CID 130414875
1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one
CID 144904468
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67992849
methyl N-[1-[6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620752
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 155068724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 66620372) is tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is ODROWAJIXATZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-19(2,3)26-18(25)24-12-20(8-9-20)10-16(24)17-22-11-15(23-17)13-4-6-14(21)7-5-13/h4-7,11,16H,8-10,12H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 418.34 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 66620372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).