methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate

C20H23NO4 — CID 146086787

IUPACmethyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCC3(CC2)OCc2ccccc23)o1
InChIInChI=1S/C20H23NO4/c1-14(17-7-8-18(25-17)19(22)23-2)21-11-9-20(10-12-21)16-6-4-3-5-15(16)13-24-20/h3-8,14H,9-13H2,1-2H3
InChIKeyIKJAXIPFQJKKKT-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.65
Rot. Bonds3

About methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate

methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate (PubChem CID 146086787) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate
PubChem CID146086787
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CCC3(CC2)OCc2ccccc23)o1
InChIInChI=1S/C20H23NO4/c1-14(17-7-8-18(25-17)19(22)23-2)21-11-9-20(10-12-21)16-6-4-3-5-15(16)13-24-20/h3-8,14H,9-13H2,1-2H3
InChIKeyIKJAXIPFQJKKKT-UHFFFAOYSA-N
XLogP3.65
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate (CID 146086787) is methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate is COC(=O)c1ccc(C(C)N2CCC3(CC2)OCc2ccccc23)o1.
What is the InChIKey of methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate?
The InChIKey is IKJAXIPFQJKKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(17-7-8-18(25-17)19(22)23-2)21-11-9-20(10-12-21)16-6-4-3-5-15(16)13-24-20/h3-8,14H,9-13H2,1-2H3.
What are the key properties of methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate?
methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate is sourced from PubChem (CID 146086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).