methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate

C21H23NO3 — CID 139295722

IUPACmethyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23NO3/c1-24-20(23)17-7-8-18-19(13-17)25-15-21(18)9-11-22(12-10-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyCUVMNWBUYNLUHE-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.40
Rot. Bonds3

About methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate

methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate (PubChem CID 139295722) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate.

Molecular Properties

Compound Namemethyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
PubChem CID139295722
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23NO3/c1-24-20(23)17-7-8-18-19(13-17)25-15-21(18)9-11-22(12-10-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyCUVMNWBUYNLUHE-UHFFFAOYSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66656173
CID 170727361
CID 170727361
1'-benzyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,3'-pyrrolidine]
CID 68557532
methyl 2-[4-(4-benzylpiperazin-1-yl)-1-bicyclo[2.2.2]octanyl]indazole-6-carboxylate
CID 175973074
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746
1'-benzyl-6-(methoxymethoxy)-7-methylspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655806
tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66656066
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
1'-benzyl-7-bromo-6-(methoxymethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655830
3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655858
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405

Frequently Asked Questions

What is the IUPAC name of methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate?
The IUPAC name of methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate (CID 139295722) is methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate.
What is the SMILES notation for methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate?
The canonical SMILES for methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate is COC(=O)c1ccc2c(c1)OCC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate?
The InChIKey is CUVMNWBUYNLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-24-20(23)17-7-8-18-19(13-17)25-15-21(18)9-11-22(12-10-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate?
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate is sourced from PubChem (CID 139295722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).