tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate

C16H20F3N3O3 — CID 162746030

IUPACtert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(C(F)(F)F)nn3)C2)C1
InChIInChI=1S/C16H20F3N3O3/c1-14(2,3)25-13(23)22-8-15(9-22)6-10(7-15)24-12-5-4-11(20-21-12)16(17,18)19/h4-5,10H,6-9H2,1-3H3
InChIKeySELRVCAEFIBVDE-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 162746030) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID162746030
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(C(F)(F)F)nn3)C2)C1
InChIInChI=1S/C16H20F3N3O3/c1-14(2,3)25-13(23)22-8-15(9-22)6-10(7-15)24-12-5-4-11(20-21-12)16(17,18)19/h4-5,10H,6-9H2,1-3H3
InChIKeySELRVCAEFIBVDE-UHFFFAOYSA-N
XLogP3.27
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160869
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160995
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 7-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218688
tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156864561
tert-butyl 2-methoxy-8-azadispiro[3.1.36.14]decane-8-carboxylate
CID 167742184
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 4-[[4-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 86666505
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate (CID 162746030) is tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(C(F)(F)F)nn3)C2)C1.
What is the InChIKey of tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is SELRVCAEFIBVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-14(2,3)25-13(23)22-8-15(9-22)6-10(7-15)24-12-5-4-11(20-21-12)16(17,18)19/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 162746030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).