3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid

C20H28FNO3S — CID 66655604

IUPAC3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCCCCCSc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C20H28FNO3S/c1-2-3-4-13-26-16-6-5-15-19(18(16)21)25-14-20(15)8-11-22(12-9-20)10-7-17(23)24/h5-6H,2-4,7-14H2,1H3,(H,23,24)
InChIKeyWWFLCIQQWZSMMY-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.31
Rot. Bonds8

About 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid

3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 66655604) has the molecular formula C20H28FNO3S and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID66655604
Molecular FormulaC20H28FNO3S
Molecular Weight381.51 g/mol
Exact Mass381.18
IUPAC Name3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCCCCCSc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C20H28FNO3S/c1-2-3-4-13-26-16-6-5-15-19(18(16)21)25-14-20(15)8-11-22(12-9-20)10-7-17(23)24/h5-6H,2-4,7-14H2,1H3,(H,23,24)
InChIKeyWWFLCIQQWZSMMY-UHFFFAOYSA-N
XLogP4.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid (CID 66655604) is 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid is CCCCCSc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is WWFLCIQQWZSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3S/c1-2-3-4-13-26-16-6-5-15-19(18(16)21)25-14-20(15)8-11-22(12-9-20)10-7-17(23)24/h5-6H,2-4,7-14H2,1H3,(H,23,24).
What are the key properties of 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid?
3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 381.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 66655604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).