tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H24ClN3O2 — CID 158280915

IUPACtert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Cc1ccc(Cl)nn1)C2
InChIInChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21-13-5-6-14(21)10-11(9-13)8-12-4-7-15(18)20-19-12/h4,7,11,13-14H,5-6,8-10H2,1-3H3/t11?,13-,14+
InChIKeyGKESMXZGUJYDTJ-QXMXGUDHSA-N
MW337.85 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158280915) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID158280915
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Cc1ccc(Cl)nn1)C2
InChIInChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21-13-5-6-14(21)10-11(9-13)8-12-4-7-15(18)20-19-12/h4,7,11,13-14H,5-6,8-10H2,1-3H3/t11?,13-,14+
InChIKeyGKESMXZGUJYDTJ-QXMXGUDHSA-N
XLogP3.85
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69446830
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
CID 97172108
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167241
1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
CID 66510068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158280915) is tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Cc1ccc(Cl)nn1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GKESMXZGUJYDTJ-QXMXGUDHSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21-13-5-6-14(21)10-11(9-13)8-12-4-7-15(18)20-19-12/h4,7,11,13-14H,5-6,8-10H2,1-3H3/t11?,13-,14+.
What are the key properties of tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158280915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).