tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate

C20H27IN3O3+ — CID 176580666

IUPACtert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(OC3=C[NH2+]NC(I)=C3)c2)C1
InChIInChI=1S/C20H26IN3O3/c1-20(2,3)27-19(25)24-9-5-7-15(13-24)14-6-4-8-16(10-14)26-17-11-18(21)23-22-12-17/h4,6,8,10-12,15,22-23H,5,7,9,13H2,1-3H3/p+1
InChIKeyYETBIPHFBPTOHN-UHFFFAOYSA-O
MW484.36 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate (PubChem CID 176580666) has the molecular formula C20H27IN3O3+ and a molecular weight of 484.36 g/mol. Its IUPAC name is tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate
PubChem CID176580666
Molecular FormulaC20H27IN3O3+
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC Nametert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(OC3=C[NH2+]NC(I)=C3)c2)C1
InChIInChI=1S/C20H26IN3O3/c1-20(2,3)27-19(25)24-9-5-7-15(13-24)14-6-4-8-16(10-14)26-17-11-18(21)23-22-12-17/h4,6,8,10-12,15,22-23H,5,7,9,13H2,1-3H3/p+1
InChIKeyYETBIPHFBPTOHN-UHFFFAOYSA-O
XLogP3.38
TPSA67.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate (CID 176580666) is tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cccc(OC3=C[NH2+]NC(I)=C3)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate?
The InChIKey is YETBIPHFBPTOHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26IN3O3/c1-20(2,3)27-19(25)24-9-5-7-15(13-24)14-6-4-8-16(10-14)26-17-11-18(21)23-22-12-17/h4,6,8,10-12,15,22-23H,5,7,9,13H2,1-3H3/p+1.
What are the key properties of tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate has a molecular weight of 484.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(6-iodo-1,2-dihydropyridazin-2-ium-4-yl)oxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 176580666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).