tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H23ClFN3O3 — CID 162372725

IUPACtert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(F)CC1CC(Oc1ccc(Cl)nn1)C2
InChIInChI=1S/C17H23ClFN3O3/c1-17(2,3)25-16(23)22-11-6-10(19)7-12(22)9-13(8-11)24-15-5-4-14(18)20-21-15/h4-5,10-13H,6-9H2,1-3H3
InChIKeyHOOHUTTUTMJFLQ-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 162372725) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID162372725
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Nametert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(F)CC1CC(Oc1ccc(Cl)nn1)C2
InChIInChI=1S/C17H23ClFN3O3/c1-17(2,3)25-16(23)22-11-6-10(19)7-12(22)9-13(8-11)24-15-5-4-14(18)20-21-15/h4-5,10-13H,6-9H2,1-3H3
InChIKeyHOOHUTTUTMJFLQ-UHFFFAOYSA-N
XLogP3.78
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158280915
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793111
tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 155305608
tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801655
tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67424518
tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175773865
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 56960837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 162372725) is tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CC(F)CC1CC(Oc1ccc(Cl)nn1)C2.
What is the InChIKey of tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HOOHUTTUTMJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3/c1-17(2,3)25-16(23)22-11-6-10(19)7-12(22)9-13(8-11)24-15-5-4-14(18)20-21-15/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 371.84 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 162372725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).