tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate

C20H32N2O3 — CID 118680059

IUPACtert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]12C=C[C@@H]1CC[C@H](C(C)(C)C)N1C2=O
InChIInChI=1S/C20H32N2O3/c1-18(2,3)15-9-8-14-10-12-20(16(23)22(14)15)11-7-13-21(20)17(24)25-19(4,5)6/h10,12,14-15H,7-9,11,13H2,1-6H3/t14-,15+,20+/m0/s1
InChIKeyNMQJJUJRFUHJPB-BXTJHSDWSA-N
MW348.49 g/mol
LogP3.73
Rot. Bonds

About tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate

tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate (PubChem CID 118680059) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
PubChem CID118680059
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]12C=C[C@@H]1CC[C@H](C(C)(C)C)N1C2=O
InChIInChI=1S/C20H32N2O3/c1-18(2,3)15-9-8-14-10-12-20(16(23)22(14)15)11-7-13-21(20)17(24)25-19(4,5)6/h10,12,14-15H,7-9,11,13H2,1-6H3/t14-,15+,20+/m0/s1
InChIKeyNMQJJUJRFUHJPB-BXTJHSDWSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate (CID 118680059) is tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]12C=C[C@@H]1CC[C@H](C(C)(C)C)N1C2=O.
What is the InChIKey of tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
The InChIKey is NMQJJUJRFUHJPB-BXTJHSDWSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-18(2,3)15-9-8-14-10-12-20(16(23)22(14)15)11-7-13-21(20)17(24)25-19(4,5)6/h10,12,14-15H,7-9,11,13H2,1-6H3/t14-,15+,20+/m0/s1.
What are the key properties of tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R,8aS)-3-tert-butyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 118680059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).