tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate

C16H24ClN3O3 — CID 71630359

IUPACtert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2ccc(Cl)nn2)CC1
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-8-6-12(7-9-20)10-22-11-13-4-5-14(17)19-18-13/h4-5,12H,6-11H2,1-3H3
InChIKeyQXLBDGNGXWBZHF-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.29
Rot. Bonds4

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

tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate (PubChem CID 71630359) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate
PubChem CID71630359
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Nametert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2ccc(Cl)nn2)CC1
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-8-6-12(7-9-20)10-22-11-13-4-5-14(17)19-18-13/h4-5,12H,6-11H2,1-3H3
InChIKeyQXLBDGNGXWBZHF-UHFFFAOYSA-N
XLogP3.29
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate (CID 71630359) is tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2ccc(Cl)nn2)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate?
The InChIKey is QXLBDGNGXWBZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-8-6-12(7-9-20)10-22-11-13-4-5-14(17)19-18-13/h4-5,12H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloropyridazin-3-yl)methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).