ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate

C21H32N2O5 — CID 78058345

IUPACditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC2C=CC3(CCCN3C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C21H32N2O5/c1-19(2,3)27-16(24)15-9-8-14-10-12-21(17(25)23(14)15)11-7-13-22(21)18(26)28-20(4,5)6/h10,12,14-15H,7-9,11,13H2,1-6H3
InChIKeyYGOSBCIKELIWQL-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.03
Rot. Bonds1

About ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate

ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate (PubChem CID 78058345) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate
PubChem CID78058345
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nameditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC2C=CC3(CCCN3C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C21H32N2O5/c1-19(2,3)27-16(24)15-9-8-14-10-12-21(17(25)23(14)15)11-7-13-22(21)18(26)28-20(4,5)6/h10,12,14-15H,7-9,11,13H2,1-6H3
InChIKeyYGOSBCIKELIWQL-UHFFFAOYSA-N
XLogP3.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate?
The IUPAC name of ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate (CID 78058345) is ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate is CC(C)(C)OC(=O)C1CCC2C=CC3(CCCN3C(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate?
The InChIKey is YGOSBCIKELIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-19(2,3)27-16(24)15-9-8-14-10-12-21(17(25)23(14)15)11-7-13-22(21)18(26)28-20(4,5)6/h10,12,14-15H,7-9,11,13H2,1-6H3.
What are the key properties of ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate?
ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate is sourced from PubChem (CID 78058345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).