tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate

C26H36BN3O6 — CID 168895387

IUPACtert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
SMILESCOCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(C2CN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C26H36BN3O6/c1-24(2,3)34-23(31)30-14-17(15-30)20-11-12-21(29-28-20)19-10-9-18(13-22(19)33-16-32-8)27-35-25(4,5)26(6,7)36-27/h9-13,17H,14-16H2,1-8H3
InChIKeyVIDXDURDEHMBIX-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate (PubChem CID 168895387) has the molecular formula C26H36BN3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
PubChem CID168895387
Molecular FormulaC26H36BN3O6
Molecular Weight497.40 g/mol
Exact Mass497.27
IUPAC Nametert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
SMILESCOCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(C2CN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C26H36BN3O6/c1-24(2,3)34-23(31)30-14-17(15-30)20-11-12-21(29-28-20)19-10-9-18(13-22(19)33-16-32-8)27-35-25(4,5)26(6,7)36-27/h9-13,17H,14-16H2,1-8H3
InChIKeyVIDXDURDEHMBIX-UHFFFAOYSA-N
XLogP3.76
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895317
tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 155772609
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate
CID 176583084
6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine
CID 155772483
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156674762
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate (CID 168895387) is tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate is COCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(C2CN(C(=O)OC(C)(C)C)C2)nn1.
What is the InChIKey of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
The InChIKey is VIDXDURDEHMBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BN3O6/c1-24(2,3)34-23(31)30-14-17(15-30)20-11-12-21(29-28-20)19-10-9-18(13-22(19)33-16-32-8)27-35-25(4,5)26(6,7)36-27/h9-13,17H,14-16H2,1-8H3.
What are the key properties of tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate has a molecular weight of 497.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168895387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).