tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C16H22N4O2 — CID 138674725

IUPACtert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(N)nn3)CC1CC2
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-11-4-5-12(20)9-10(8-11)13-6-7-14(17)19-18-13/h6-8,11-12H,4-5,9H2,1-3H3,(H2,17,19)
InChIKeyFETNUIKXWCXHAW-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 138674725) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID138674725
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(N)nn3)CC1CC2
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-11-4-5-12(20)9-10(8-11)13-6-7-14(17)19-18-13/h6-8,11-12H,4-5,9H2,1-3H3,(H2,17,19)
InChIKeyFETNUIKXWCXHAW-UHFFFAOYSA-N
XLogP2.61
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

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Tert-butyl 4-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
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tert-butyl N-[(6-aminopyridazin-3-yl)methyl]carbamate
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Tert-butyl 4-hydrazinyl-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
CID 56632438
Ethyl 4-(2-cyclohexylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
CID 57015183
tert-butyl N-[3-(3-amino-6-phenylpyridazin-4-yl)propyl]carbamate
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tert-butyl 4-(6-hydrazinylpyridazin-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
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tert-butyl 4-(6-aminopyridazin-3-yl)-3,6-dihydropyridine-1(2H)-carboxylate
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Tert-butyl(1-(6-amino-3-phenylpyridazin-4-yl)ethyl)carbamate
CID 121245121
Tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 122544131
Tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 138674725) is tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccc(N)nn3)CC1CC2.
What is the InChIKey of tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is FETNUIKXWCXHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-11-4-5-12(20)9-10(8-11)13-6-7-14(17)19-18-13/h6-8,11-12H,4-5,9H2,1-3H3,(H2,17,19).
What are the key properties of tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-aminopyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 138674725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).