tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate

C30H35F3N2O7S — CID 59674616

About tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 59674616) has the molecular formula C30H35F3N2O7S and a molecular weight of 624.68 g/mol. Its IUPAC name is tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 59674616
• Molecular Formula: C30H35F3N2O7S
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.21
• IUPAC Name: tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
• SMILES: CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C30H35F3N2O7S/c1-6-34(7-2)26(36)21-10-8-20(9-11-21)24-19-29(14-16-35(17-15-29)27(37)41-28(3,4)5)40-25-13-12-22(18-23(24)25)42-43(38,39)30(31,32)33/h8-13,18-19H,6-7,14-17H2,1-5H3
• InChIKey: LJUSZLMWHGTFCZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 59674616) is tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)cc1.

What is the InChIKey of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is LJUSZLMWHGTFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O7S/c1-6-34(7-2)26(36)21-10-8-20(9-11-21)24-19-29(14-16-35(17-15-29)27(37)41-28(3,4)5)40-25-13-12-22(18-23(24)25)42-43(38,39)30(31,32)33/h8-13,18-19H,6-7,14-17H2,1-5H3.

What are the key properties of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate?

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 624.68 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59674616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).