tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H51FN4O2Sn — CID 154676931

IUPACtert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(N(C)[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H24FN4O2.3C4H9.Sn/c1-17(2,3)24-16(23)22-11-7-8-12(22)15(18)13(10-11)21(4)14-6-5-9-19-20-14;3*1-3-4-2;/h5-6,11-13,15H,7-8,10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12+,13-,15+;;;;/m0..../s1
InChIKeyUMLYZDSXSORVMD-SKWOZQCCSA-N
MW625.46 g/mol
LogP6.85
Rot. Bonds12

About tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676931) has the molecular formula C29H51FN4O2Sn and a molecular weight of 625.46 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676931
Molecular FormulaC29H51FN4O2Sn
Molecular Weight625.46 g/mol
Exact Mass626.30
IUPAC Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(N(C)[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H24FN4O2.3C4H9.Sn/c1-17(2,3)24-16(23)22-11-7-8-12(22)15(18)13(10-11)21(4)14-6-5-9-19-20-14;3*1-3-4-2;/h5-6,11-13,15H,7-8,10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12+,13-,15+;;;;/m0..../s1
InChIKeyUMLYZDSXSORVMD-SKWOZQCCSA-N
XLogP6.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.46
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676931) is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCC[Sn](CCCC)(CCCC)c1ccc(N(C)[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UMLYZDSXSORVMD-SKWOZQCCSA-N. The full InChI is InChI=1S/C17H24FN4O2.3C4H9.Sn/c1-17(2,3)24-16(23)22-11-7-8-12(22)15(18)13(10-11)21(4)14-6-5-9-19-20-14;3*1-3-4-2;/h5-6,11-13,15H,7-8,10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12+,13-,15+;;;;/m0..../s1.
What are the key properties of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 625.46 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[methyl-(6-tributylstannylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).