tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate

C11H16BrN3O2 — CID 172993569

IUPACtert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccnc2Br)C1
InChIInChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-8(7-14)15-5-4-13-9(15)12/h4-5,8H,6-7H2,1-3H3
InChIKeyOHCXKIPYUYGMSY-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate (PubChem CID 172993569) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
PubChem CID172993569
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Nametert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccnc2Br)C1
InChIInChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-8(7-14)15-5-4-13-9(15)12/h4-5,8H,6-7H2,1-3H3
InChIKeyOHCXKIPYUYGMSY-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
tert-butyl 4-(2-ethylimidazol-1-yl)piperidine-1-carboxylate
CID 23084136
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 2-(2-bromoimidazol-1-yl)acetate
CID 155977843
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate (CID 172993569) is tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ccnc2Br)C1.
What is the InChIKey of tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate?
The InChIKey is OHCXKIPYUYGMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-8(7-14)15-5-4-13-9(15)12/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 172993569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).