tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C16H21ClN4O2 — CID 122544131

IUPACtert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(Cl)nnc3N)CC1CC2
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-10-4-5-11(21)7-9(6-10)12-8-13(17)19-20-14(12)18/h6,8,10-11H,4-5,7H2,1-3H3,(H2,18,20)
InChIKeyGEKTWMPFMFOWAY-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 122544131) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID122544131
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(Cl)nnc3N)CC1CC2
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-10-4-5-11(21)7-9(6-10)12-8-13(17)19-20-14(12)18/h6,8,10-11H,4-5,7H2,1-3H3,(H2,18,20)
InChIKeyGEKTWMPFMFOWAY-UHFFFAOYSA-N
XLogP3.27
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 122544131) is tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cc(Cl)nnc3N)CC1CC2.
What is the InChIKey of tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is GEKTWMPFMFOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-10-4-5-11(21)7-9(6-10)12-8-13(17)19-20-14(12)18/h6,8,10-11H,4-5,7H2,1-3H3,(H2,18,20).
What are the key properties of tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 122544131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).