tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate

C14H20BrN2O3+ — CID 22451678

IUPACtert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(COc2cncc(Br)c2)CCC1
InChIInChI=1S/C14H20BrN2O3/c1-14(2,3)20-13(18)17(5-4-6-17)10-19-12-7-11(15)8-16-9-12/h7-9H,4-6,10H2,1-3H3/q+1
InChIKeyXRRGNLKZTVSDHE-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate

tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate (PubChem CID 22451678) has the molecular formula C14H20BrN2O3+ and a molecular weight of 344.23 g/mol. Its IUPAC name is tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate
PubChem CID22451678
Molecular FormulaC14H20BrN2O3+
Molecular Weight344.23 g/mol
Exact Mass343.07
IUPAC Nametert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(COc2cncc(Br)c2)CCC1
InChIInChI=1S/C14H20BrN2O3/c1-14(2,3)20-13(18)17(5-4-6-17)10-19-12-7-11(15)8-16-9-12/h7-9H,4-6,10H2,1-3H3/q+1
InChIKeyXRRGNLKZTVSDHE-UHFFFAOYSA-N
XLogP3.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate (CID 22451678) is tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(COc2cncc(Br)c2)CCC1.
What is the InChIKey of tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate?
The InChIKey is XRRGNLKZTVSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN2O3/c1-14(2,3)20-13(18)17(5-4-6-17)10-19-12-7-11(15)8-16-9-12/h7-9H,4-6,10H2,1-3H3/q+1.
What are the key properties of tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate?
tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate has a molecular weight of 344.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate is sourced from PubChem (CID 22451678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).