3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C25H30FNO3S — CID 66653191

IUPAC3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCC(C)c1cccc(F)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C25H30FNO3S/c1-17(2)19-4-3-5-22(26)20(19)15-31-18-6-7-21-23(14-18)30-16-25(21)9-12-27(13-10-25)11-8-24(28)29/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,28,29)
InChIKeyQKTPISHWSAYHDH-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.44
Rot. Bonds7

About 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66653191) has the molecular formula C25H30FNO3S and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66653191
Molecular FormulaC25H30FNO3S
Molecular Weight443.58 g/mol
Exact Mass443.19
IUPAC Name3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCC(C)c1cccc(F)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C25H30FNO3S/c1-17(2)19-4-3-5-22(26)20(19)15-31-18-6-7-21-23(14-18)30-16-25(21)9-12-27(13-10-25)11-8-24(28)29/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,28,29)
InChIKeyQKTPISHWSAYHDH-UHFFFAOYSA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66653191) is 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CC(C)c1cccc(F)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is QKTPISHWSAYHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO3S/c1-17(2)19-4-3-5-22(26)20(19)15-31-18-6-7-21-23(14-18)30-16-25(21)9-12-27(13-10-25)11-8-24(28)29/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 443.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66653191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).