tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate

C17H26ClN3O3 — CID 71630108

IUPACtert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCc2ccc(Cl)nn2)CC1
InChIInChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-9-6-13(7-10-21)8-11-23-12-14-4-5-15(18)20-19-14/h4-5,13H,6-12H2,1-3H3
InChIKeyOYPVBEHZSNWGBX-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 71630108) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate
PubChem CID71630108
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Nametert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCc2ccc(Cl)nn2)CC1
InChIInChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-9-6-13(7-10-21)8-11-23-12-14-4-5-15(18)20-19-14/h4-5,13H,6-12H2,1-3H3
InChIKeyOYPVBEHZSNWGBX-UHFFFAOYSA-N
XLogP3.68
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate (CID 71630108) is tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOCc2ccc(Cl)nn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is OYPVBEHZSNWGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-9-6-13(7-10-21)8-11-23-12-14-4-5-15(18)20-19-14/h4-5,13H,6-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 355.87 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).