tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate

C12H16ClN3O3 — CID 71777849

IUPACtert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Cl)nn2)C1
InChIInChI=1S/C12H16ClN3O3/c1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-4-9(13)14-15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyPSUBIPCFWGBXDS-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate

tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate (PubChem CID 71777849) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate
PubChem CID71777849
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Nametert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Cl)nn2)C1
InChIInChI=1S/C12H16ClN3O3/c1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-4-9(13)14-15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyPSUBIPCFWGBXDS-UHFFFAOYSA-N
XLogP2.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate (CID 71777849) is tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate?
The InChIKey is PSUBIPCFWGBXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-4-9(13)14-15-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate?
tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloropyridazin-3-yl)oxyazetidine-1-carboxylate is sourced from PubChem (CID 71777849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).