tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate

C12H16BrN3O2 — CID 136574340

IUPACtert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(Br)cn2)C1
InChIInChI=1S/C12H16BrN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)10-14-4-9(13)5-15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyKYZUIFZNJXYTEK-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate

tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate (PubChem CID 136574340) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate
PubChem CID136574340
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Nametert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(Br)cn2)C1
InChIInChI=1S/C12H16BrN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)10-14-4-9(13)5-15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyKYZUIFZNJXYTEK-UHFFFAOYSA-N
XLogP2.57
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate (CID 136574340) is tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ncc(Br)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate?
The InChIKey is KYZUIFZNJXYTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)10-14-4-9(13)5-15-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate has a molecular weight of 314.18 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 136574340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).