tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate

C23H37F5N2O4S — CID 143045220

About tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate

tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate (PubChem CID 143045220) has the molecular formula C23H37F5N2O4S and a molecular weight of 532.62 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate
• PubChem CID: 143045220
• Molecular Formula: C23H37F5N2O4S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.24
• IUPAC Name: tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate
• SMILES: CN(SON1CCC(CC/C=C/CC(F)(F)C(F)(F)F)CC1)C1(C(=O)OC(C)(C)C)CCOCC1
• InChI: InChI=1S/C23H37F5N2O4S/c1-20(2,3)33-19(31)21(12-16-32-17-13-21)29(4)35-34-30-14-9-18(10-15-30)8-6-5-7-11-22(24,25)23(26,27)28/h5,7,18H,6,8-17H2,1-4H3/b7-5+
• InChIKey: RUVZZPSJNRYNQJ-FNORWQNLSA-N
• XLogP: 5.94
• TPSA: 51.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?

The IUPAC name of tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate (CID 143045220) is tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate.

What is the SMILES notation for tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?

The canonical SMILES for tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate is CN(SON1CCC(CC/C=C/CC(F)(F)C(F)(F)F)CC1)C1(C(=O)OC(C)(C)C)CCOCC1.

What is the InChIKey of tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?

The InChIKey is RUVZZPSJNRYNQJ-FNORWQNLSA-N. The full InChI is InChI=1S/C23H37F5N2O4S/c1-20(2,3)33-19(31)21(12-16-32-17-13-21)29(4)35-34-30-14-9-18(10-15-30)8-6-5-7-11-22(24,25)23(26,27)28/h5,7,18H,6,8-17H2,1-4H3/b7-5+.

What are the key properties of tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate?

tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[methyl-[4-[(E)-6,6,7,7,7-pentafluorohept-3-enyl]piperidin-1-yl]oxysulfanylamino]oxane-4-carboxylate is sourced from PubChem (CID 143045220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).