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

C17H26N2O3 — CID 159492930

IUPACtert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
SMILESC[C@@H]1CC[C@H]2C=C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C17H26N2O3/c1-12-6-7-13-8-10-17(14(20)19(12)13)9-5-11-18(17)15(21)22-16(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/t12-,13+,17-/m1/s1
InChIKeyMHJNGCPUXRVEMZ-IIYDPXPESA-N
MW306.41 g/mol
LogP2.71
Rot. Bonds

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

tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate (PubChem CID 159492930) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
PubChem CID159492930
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
SMILESC[C@@H]1CC[C@H]2C=C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C17H26N2O3/c1-12-6-7-13-8-10-17(14(20)19(12)13)9-5-11-18(17)15(21)22-16(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/t12-,13+,17-/m1/s1
InChIKeyMHJNGCPUXRVEMZ-IIYDPXPESA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.71
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-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate (CID 159492930) is tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate is C[C@@H]1CC[C@H]2C=C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
The InChIKey is MHJNGCPUXRVEMZ-IIYDPXPESA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-6-7-13-8-10-17(14(20)19(12)13)9-5-11-18(17)15(21)22-16(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/t12-,13+,17-/m1/s1.
What are the key properties of tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate?
tert-butyl (3R,6R,8aS)-3-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.71, 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-methyl-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 159492930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).