tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate

C13H17BrN2O3 — CID 70651750

IUPACtert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(Br)cc2=O)C1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)15-7-10(8-15)16-5-4-9(14)6-11(16)17/h4-6,10H,7-8H2,1-3H3
InChIKeyWVCQWOIYXBMBMW-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate

tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate (PubChem CID 70651750) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate
PubChem CID70651750
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(Br)cc2=O)C1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)15-7-10(8-15)16-5-4-9(14)6-11(16)17/h4-6,10H,7-8H2,1-3H3
InChIKeyWVCQWOIYXBMBMW-UHFFFAOYSA-N
XLogP2.40
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate (CID 70651750) is tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ccc(Br)cc2=O)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate?
The InChIKey is WVCQWOIYXBMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)15-7-10(8-15)16-5-4-9(14)6-11(16)17/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate?
tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2-oxo-1-pyridinyl)azetidine-1-carboxylate is sourced from PubChem (CID 70651750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).