tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C56H84F6N10O14S2 — CID 165105767

About tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165105767) has the molecular formula C56H84F6N10O14S2 and a molecular weight of 1299.47 g/mol. Its IUPAC name is tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 165105767
• Molecular Formula: C56H84F6N10O14S2
• Molecular Weight: 1299.47 g/mol
• Exact Mass: 1298.55
• IUPAC Name: tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: C[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C.Cc1cc(N)nnc1C1=CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.Cc1cc(N)nnc1C1=C[C@H](C)N(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/2C16H24N4O2.2C12H18F3NO5S/c2*1-10-8-13(17)18-19-14(10)12-6-7-20(11(2)9-12)15(21)22-16(3,4)5;2*1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h8-9,11H,6-7H2,1-5H3,(H2,17,18);6,8,11H,7,9H2,1-5H3,(H2,17,18);7-8H,5-6H2,1-4H3;5,8H,6-7H2,1-4H3/t2*11-;2*8-/m0000/s1
• InChIKey: ZCELCZBKKQOSMW-QIWWOGELSA-N
• XLogP: 11.09
• TPSA: 308.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.47
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165105767) is tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C.Cc1cc(N)nnc1C1=CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.Cc1cc(N)nnc1C1=C[C@H](C)N(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is ZCELCZBKKQOSMW-QIWWOGELSA-N. The full InChI is InChI=1S/2C16H24N4O2.2C12H18F3NO5S/c2*1-10-8-13(17)18-19-14(10)12-6-7-20(11(2)9-12)15(21)22-16(3,4)5;2*1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h8-9,11H,6-7H2,1-5H3,(H2,17,18);6,8,11H,7,9H2,1-5H3,(H2,17,18);7-8H,5-6H2,1-4H3;5,8H,6-7H2,1-4H3/t2*11-;2*8-/m0000/s1.

What are the key properties of tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1299.47 g/mol, XLogP of 11.09, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).