2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid

C22H23NO6 — CID 126472155

IUPAC2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC2(CC1)OCc1cc(-c3ccco3)ccc1O2
InChIInChI=1S/C22H23NO6/c24-20(16-4-5-17(16)21(25)26)23-9-7-22(8-10-23)28-13-15-12-14(3-6-19(15)29-22)18-2-1-11-27-18/h1-3,6,11-12,16-17H,4-5,7-10,13H2,(H,25,26)
InChIKeyCBKWTLSIGBGGFM-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.29
Rot. Bonds3

About 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid

2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 126472155) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID126472155
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC2(CC1)OCc1cc(-c3ccco3)ccc1O2
InChIInChI=1S/C22H23NO6/c24-20(16-4-5-17(16)21(25)26)23-9-7-22(8-10-23)28-13-15-12-14(3-6-19(15)29-22)18-2-1-11-27-18/h1-3,6,11-12,16-17H,4-5,7-10,13H2,(H,25,26)
InChIKeyCBKWTLSIGBGGFM-UHFFFAOYSA-N
XLogP3.29
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid (CID 126472155) is 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCC2(CC1)OCc1cc(-c3ccco3)ccc1O2.
What is the InChIKey of 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is CBKWTLSIGBGGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c24-20(16-4-5-17(16)21(25)26)23-9-7-22(8-10-23)28-13-15-12-14(3-6-19(15)29-22)18-2-1-11-27-18/h1-3,6,11-12,16-17H,4-5,7-10,13H2,(H,25,26).
What are the key properties of 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid?
2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126472155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).