tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate

C12H16BrN3O3 — CID 146082239

IUPACtert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nccc(Br)n2)C1
InChIInChI=1S/C12H16BrN3O3/c1-12(2,3)19-11(17)16-6-8(7-16)18-10-14-5-4-9(13)15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyIDVMIJOWOOTVSS-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate

tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate (PubChem CID 146082239) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
PubChem CID146082239
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nametert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nccc(Br)n2)C1
InChIInChI=1S/C12H16BrN3O3/c1-12(2,3)19-11(17)16-6-8(7-16)18-10-14-5-4-9(13)15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyIDVMIJOWOOTVSS-UHFFFAOYSA-N
XLogP2.24
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 168904014
tert-butyl 3-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 122257425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate (CID 146082239) is tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2nccc(Br)n2)C1.
What is the InChIKey of tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate?
The InChIKey is IDVMIJOWOOTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-12(2,3)19-11(17)16-6-8(7-16)18-10-14-5-4-9(13)15-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate?
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate is sourced from PubChem (CID 146082239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).