tert-butyl 2-(2-bromoimidazol-1-yl)acetate

C9H13BrN2O2 — CID 155977843

IUPACtert-butyl 2-(2-bromoimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccnc1Br
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3
InChIKeyZOSLMDGRTQJLAD-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl 2-(2-bromoimidazol-1-yl)acetate

tert-butyl 2-(2-bromoimidazol-1-yl)acetate (PubChem CID 155977843) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is tert-butyl 2-(2-bromoimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromoimidazol-1-yl)acetate
PubChem CID155977843
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nametert-butyl 2-(2-bromoimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccnc1Br
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3
InChIKeyZOSLMDGRTQJLAD-UHFFFAOYSA-N
XLogP1.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate
CID 59282735
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127
tert-butyl 2-pyrrolo[3,2-b]pyridin-1-ylacetate
CID 135080166
tert-butyl 2-[[2-(2-methylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 59404348
tert-butyl 2-(5-bromobenzimidazol-1-yl)acetate
CID 139271906
tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate
CID 68705869
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide
CID 161153616
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
(2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid
CID 71561780
tert-butyl 2-(5,7-dimethylindol-1-yl)acetate
CID 70291358
tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate
CID 46218954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromoimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-bromoimidazol-1-yl)acetate (CID 155977843) is tert-butyl 2-(2-bromoimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromoimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-bromoimidazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1ccnc1Br.
What is the InChIKey of tert-butyl 2-(2-bromoimidazol-1-yl)acetate?
The InChIKey is ZOSLMDGRTQJLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromoimidazol-1-yl)acetate?
tert-butyl 2-(2-bromoimidazol-1-yl)acetate has a molecular weight of 261.12 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromoimidazol-1-yl)acetate is sourced from PubChem (CID 155977843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).