methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

C22H23NO3 — CID 122629415

IUPACmethyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C22H23NO3/c1-26-20(24)18-8-7-17-9-10-22(14-19(17)13-18)11-12-23(21(22)25)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3/t22-/m1/s1
InChIKeyACCADZMGGUBTBP-JOCHJYFZSA-N
MW349.43 g/mol
LogP3.38
Rot. Bonds3

About methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (PubChem CID 122629415) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
PubChem CID122629415
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C22H23NO3/c1-26-20(24)18-8-7-17-9-10-22(14-19(17)13-18)11-12-23(21(22)25)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3/t22-/m1/s1
InChIKeyACCADZMGGUBTBP-JOCHJYFZSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The IUPAC name of methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (CID 122629415) is methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.
What is the SMILES notation for methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The canonical SMILES for methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is COC(=O)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The InChIKey is ACCADZMGGUBTBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-20(24)18-8-7-17-9-10-22(14-19(17)13-18)11-12-23(21(22)25)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3/t22-/m1/s1.
What are the key properties of methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is sourced from PubChem (CID 122629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).