ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate

C19H22N2O3 — CID 15571631

IUPACethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccccc1C2n1cccc1
InChIInChI=1S/C19H22N2O3/c1-2-23-18(22)21-13-9-19(10-14-21)17(20-11-5-6-12-20)15-7-3-4-8-16(15)24-19/h3-8,11-12,17H,2,9-10,13-14H2,1H3
InChIKeyMTOCEWFTWGXSLI-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.46
Rot. Bonds2

About ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate

ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate (PubChem CID 15571631) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
PubChem CID15571631
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccccc1C2n1cccc1
InChIInChI=1S/C19H22N2O3/c1-2-23-18(22)21-13-9-19(10-14-21)17(20-11-5-6-12-20)15-7-3-4-8-16(15)24-19/h3-8,11-12,17H,2,9-10,13-14H2,1H3
InChIKeyMTOCEWFTWGXSLI-UHFFFAOYSA-N
XLogP3.46
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate (CID 15571631) is ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1ccccc1C2n1cccc1.
What is the InChIKey of ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
The InChIKey is MTOCEWFTWGXSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-23-18(22)21-13-9-19(10-14-21)17(20-11-5-6-12-20)15-7-3-4-8-16(15)24-19/h3-8,11-12,17H,2,9-10,13-14H2,1H3.
What are the key properties of ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 15571631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).