tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate

C19H21F2N3O4 — CID 171653195

IUPACtert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cc(Oc3cccnn3)c(F)cc2F)C1
InChIInChI=1S/C19H21F2N3O4/c1-19(2,3)28-18(25)24-7-8-26-16(11-24)12-9-15(14(21)10-13(12)20)27-17-5-4-6-22-23-17/h4-6,9-10,16H,7-8,11H2,1-3H3
InChIKeyWKNWHGWWNVPDAD-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate

tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate (PubChem CID 171653195) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate
PubChem CID171653195
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Nametert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cc(Oc3cccnn3)c(F)cc2F)C1
InChIInChI=1S/C19H21F2N3O4/c1-19(2,3)28-18(25)24-7-8-26-16(11-24)12-9-15(14(21)10-13(12)20)27-17-5-4-6-22-23-17/h4-6,9-10,16H,7-8,11H2,1-3H3
InChIKeyWKNWHGWWNVPDAD-UHFFFAOYSA-N
XLogP3.86
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluoro-phenyl]-5-(pyridazin-3-yloxymethyl)oxazolidin-2-one
CID 497369
2-(2-Fluorophenoxy)-1-(3-(pyridazin-3-yloxy)piperidin-1-yl)ethanone
CID 91627666
N-(p-fluorophenyl)methyl-(S)-3-(3-pyridazinyloxy)-1-piperidinecarboxamide
CID 100640493
3-phenyl-1-[(3S)-3-pyridazin-3-yloxypiperidin-1-yl]propan-1-one
CID 100638751
tert-butyl 4-[6-[(Z)-1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
CID 44250662
4-[6-Butyl-5-(4-cyclohexyloxy-phenyl)-pyridazin-3-yloxymethyl]-4-fluoro-piperidine-1-carboxylic acid tert-butyl ester
CID 67374462
3-[6-Butyl-5-(4-cyclohexyloxy-phenyl)-pyridazin-3-yloxymethyl]-4,4-difluoro-piperidine-1-carboxylic acid tert-butyl ester
CID 67375294
tert-butyl (3R,4S)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
CID 67378705
Tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
CID 67378706
Tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
CID 74974845
(+/-)-trans-3-[6-Butyl-5-(4-cyclohexyloxy-phenyl)-pyridazin-3-yloxy]-4-difluoromethyl-piperidine-1-carboxylic acid tert-butyl ester
CID 86657812
Pyridazin-3-yl 3-[[5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 123738986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate (CID 171653195) is tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2cc(Oc3cccnn3)c(F)cc2F)C1.
What is the InChIKey of tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate?
The InChIKey is WKNWHGWWNVPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-19(2,3)28-18(25)24-7-8-26-16(11-24)12-9-15(14(21)10-13(12)20)27-17-5-4-6-22-23-17/h4-6,9-10,16H,7-8,11H2,1-3H3.
What are the key properties of tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate?
tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-difluoro-5-pyridazin-3-yloxyphenyl)morpholine-4-carboxylate is sourced from PubChem (CID 171653195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).