methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate

C21H20N2O3 — CID 101047659

IUPACmethyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-26-20(25)18-11-21(14-22-17-10-6-5-9-16(17)21)12-19(24)23(18)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3/t18-,21-/m1/s1
InChIKeyIFIBWHHLFPDDLI-WIYYLYMNSA-N
MW348.40 g/mol
LogP3.00
Rot. Bonds3

About methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate

methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (PubChem CID 101047659) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
PubChem CID101047659
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-26-20(25)18-11-21(14-22-17-10-6-5-9-16(17)21)12-19(24)23(18)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3/t18-,21-/m1/s1
InChIKeyIFIBWHHLFPDDLI-WIYYLYMNSA-N
XLogP3.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate (CID 101047659) is methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is COC(=O)[C@H]1C[C@]2(C=Nc3ccccc32)CC(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
The InChIKey is IFIBWHHLFPDDLI-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-20(25)18-11-21(14-22-17-10-6-5-9-16(17)21)12-19(24)23(18)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3/t18-,21-/m1/s1.
What are the key properties of methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate?
methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S)-1'-benzyl-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate is sourced from PubChem (CID 101047659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).