[4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C26H31FN2O5 — CID 68958920

About [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 68958920) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 68958920
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1ccccc1O2)N1CC[C@H](O)C1
• InChI: InChI=1S/C26H31FN2O5/c27-19-5-6-22(25(32)29-10-7-20(30)16-29)24(13-19)33-17-21(31)15-28-11-8-26(9-12-28)14-18-3-1-2-4-23(18)34-26/h1-6,13,20-21,30-31H,7-12,14-17H2/t20-,21+/m0/s1
• InChIKey: WOAIGBULHVQADQ-LEWJYISDSA-N
• XLogP: 2.24
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 68958920) is [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1ccccc1O2)N1CC[C@H](O)C1.

What is the InChIKey of [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is WOAIGBULHVQADQ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H31FN2O5/c27-19-5-6-22(25(32)29-10-7-20(30)16-29)24(13-19)33-17-21(31)15-28-11-8-26(9-12-28)14-18-3-1-2-4-23(18)34-26/h1-6,13,20-21,30-31H,7-12,14-17H2/t20-,21+/m0/s1.

What are the key properties of [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

[4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 470.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 68958920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).