tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate

C20H28N2O3 — CID 139037486

IUPACtert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Nc1ccccc1C2=O
InChIInChI=1S/C20H28N2O3/c1-13(2)12-16-20(10-11-22(16)18(24)25-19(3,4)5)17(23)14-8-6-7-9-15(14)21-20/h6-9,13,16,21H,10-12H2,1-5H3/t16-,20-/m0/s1
InChIKeyXJPSDAWNPMGYCV-JXFKEZNVSA-N
MW344.46 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate

tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate (PubChem CID 139037486) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
PubChem CID139037486
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Nc1ccccc1C2=O
InChIInChI=1S/C20H28N2O3/c1-13(2)12-16-20(10-11-22(16)18(24)25-19(3,4)5)17(23)14-8-6-7-9-15(14)21-20/h6-9,13,16,21H,10-12H2,1-5H3/t16-,20-/m0/s1
InChIKeyXJPSDAWNPMGYCV-JXFKEZNVSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate (CID 139037486) is tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate is CC(C)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Nc1ccccc1C2=O.
What is the InChIKey of tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is XJPSDAWNPMGYCV-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(2)12-16-20(10-11-22(16)18(24)25-19(3,4)5)17(23)14-8-6-7-9-15(14)21-20/h6-9,13,16,21H,10-12H2,1-5H3/t16-,20-/m0/s1.
What are the key properties of tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 139037486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).