tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate

C23H26F3N5O6S — CID 171582282

About tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate (PubChem CID 171582282) has the molecular formula C23H26F3N5O6S and a molecular weight of 557.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
• PubChem CID: 171582282
• Molecular Formula: C23H26F3N5O6S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.16
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(OS(=O)(=O)C(F)(F)F)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C23H26F3N5O6S/c1-22(2,3)36-21(32)31-9-8-30(12-14(31)6-7-27)20-18-16(28-13-29-20)11-17(15-5-4-10-35-19(15)18)37-38(33,34)23(24,25)26/h11,13-14H,4-6,8-10,12H2,1-3H3/t14-/m0/s1
• InChIKey: NIOOQMIAIYGXQM-AWEZNQCLSA-N
• XLogP: 3.52
• TPSA: 134.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate (CID 171582282) is tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(OS(=O)(=O)C(F)(F)F)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

The InChIKey is NIOOQMIAIYGXQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26F3N5O6S/c1-22(2,3)36-21(32)31-9-8-30(12-14(31)6-7-27)20-18-16(28-13-29-20)11-17(15-5-4-10-35-19(15)18)37-38(33,34)23(24,25)26/h11,13-14H,4-6,8-10,12H2,1-3H3/t14-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate has a molecular weight of 557.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171582282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).