3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C21H29NO5 — CID 66655483

IUPAC3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCC(=O)CCCCOc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C21H29NO5/c1-16(23)4-2-3-13-26-17-5-6-18-19(14-17)27-15-21(18)8-11-22(12-9-21)10-7-20(24)25/h5-6,14H,2-4,7-13,15H2,1H3,(H,24,25)
InChIKeyRQLHEVXRBYRTNW-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.03
Rot. Bonds9

About 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655483) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655483
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCC(=O)CCCCOc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C21H29NO5/c1-16(23)4-2-3-13-26-17-5-6-18-19(14-17)27-15-21(18)8-11-22(12-9-21)10-7-20(24)25/h5-6,14H,2-4,7-13,15H2,1H3,(H,24,25)
InChIKeyRQLHEVXRBYRTNW-UHFFFAOYSA-N
XLogP3.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655483) is 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CC(=O)CCCCOc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is RQLHEVXRBYRTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-16(23)4-2-3-13-26-17-5-6-18-19(14-17)27-15-21(18)8-11-22(12-9-21)10-7-20(24)25/h5-6,14H,2-4,7-13,15H2,1H3,(H,24,25).
What are the key properties of 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 375.47 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).