methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate

C22H23NO3 — CID 102589037

IUPACmethyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCC(=O)N(Cc3ccccc3)C1)CC2
InChIInChI=1S/C22H23NO3/c1-26-21(25)18-8-7-17-9-11-22(19(17)13-18)12-10-20(24)23(15-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyVINDOZCJSBUZIC-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds3

About methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate

methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate (PubChem CID 102589037) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate.

Molecular Properties

Compound Namemethyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate
PubChem CID102589037
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCC(=O)N(Cc3ccccc3)C1)CC2
InChIInChI=1S/C22H23NO3/c1-26-21(25)18-8-7-17-9-11-22(19(17)13-18)12-10-20(24)23(15-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyVINDOZCJSBUZIC-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate?
The IUPAC name of methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate (CID 102589037) is methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate.
What is the SMILES notation for methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate?
The canonical SMILES for methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate is COC(=O)c1ccc2c(c1)C1(CCC(=O)N(Cc3ccccc3)C1)CC2.
What is the InChIKey of methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate?
The InChIKey is VINDOZCJSBUZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-21(25)18-8-7-17-9-11-22(19(17)13-18)12-10-20(24)23(15-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate?
methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate is sourced from PubChem (CID 102589037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).