tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate

C17H17FN2O5 — CID 24829238

IUPACtert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CC2(C(=O)Nc3ccc(F)cc32)C1=O
InChIInChI=1S/C17H17FN2O5/c1-16(2,3)25-13(22)8-20-12(21)7-17(15(20)24)10-6-9(18)4-5-11(10)19-14(17)23/h4-6H,7-8H2,1-3H3,(H,19,23)
InChIKeyIEQFYDBBKJVDAG-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.12
Rot. Bonds2

About tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate

tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate (PubChem CID 24829238) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate
PubChem CID24829238
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Nametert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CC2(C(=O)Nc3ccc(F)cc32)C1=O
InChIInChI=1S/C17H17FN2O5/c1-16(2,3)25-13(22)8-20-12(21)7-17(15(20)24)10-6-9(18)4-5-11(10)19-14(17)23/h4-6H,7-8H2,1-3H3,(H,19,23)
InChIKeyIEQFYDBBKJVDAG-UHFFFAOYSA-N
XLogP1.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate?
The IUPAC name of tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate (CID 24829238) is tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)CC2(C(=O)Nc3ccc(F)cc32)C1=O.
What is the InChIKey of tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate?
The InChIKey is IEQFYDBBKJVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-16(2,3)25-13(22)8-20-12(21)7-17(15(20)24)10-6-9(18)4-5-11(10)19-14(17)23/h4-6H,7-8H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate?
tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate has a molecular weight of 348.33 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate is sourced from PubChem (CID 24829238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).