(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate

C16H22ClN3O3 — CID 123347590

IUPAC(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate
SMILESCC(C)(C)C12CCCC(CC1)N2C(=O)OOc1cc(Cl)ncn1
InChIInChI=1S/C16H22ClN3O3/c1-15(2,3)16-7-4-5-11(6-8-16)20(16)14(21)23-22-13-9-12(17)18-10-19-13/h9-11H,4-8H2,1-3H3
InChIKeyMOXGLFQBPAGJTF-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.99
Rot. Bonds2

About (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate

(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate (PubChem CID 123347590) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate.

Molecular Properties

Compound Name(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate
PubChem CID123347590
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate
SMILESCC(C)(C)C12CCCC(CC1)N2C(=O)OOc1cc(Cl)ncn1
InChIInChI=1S/C16H22ClN3O3/c1-15(2,3)16-7-4-5-11(6-8-16)20(16)14(21)23-22-13-9-12(17)18-10-19-13/h9-11H,4-8H2,1-3H3
InChIKeyMOXGLFQBPAGJTF-UHFFFAOYSA-N
XLogP3.99
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate?
The IUPAC name of (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate (CID 123347590) is (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate.
What is the SMILES notation for (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate?
The canonical SMILES for (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate is CC(C)(C)C12CCCC(CC1)N2C(=O)OOc1cc(Cl)ncn1.
What is the InChIKey of (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate?
The InChIKey is MOXGLFQBPAGJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-15(2,3)16-7-4-5-11(6-8-16)20(16)14(21)23-22-13-9-12(17)18-10-19-13/h9-11H,4-8H2,1-3H3.
What are the key properties of (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate?
(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate has a molecular weight of 339.82 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate is sourced from PubChem (CID 123347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).