3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

C25H26FNO4 — CID 146471204

About 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (PubChem CID 146471204) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
• PubChem CID: 146471204
• Molecular Formula: C25H26FNO4
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.18
• IUPAC Name: 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
• SMILES: O=C(O)c1cc(F)cc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)c1
• InChI: InChI=1S/C25H26FNO4/c26-20-13-18(12-19(14-20)24(29)30)16-3-5-17(6-4-16)21-15-25(21)7-9-27(10-8-25)23(28)22-2-1-11-31-22/h3-6,12-14,21-22H,1-2,7-11,15H2,(H,29,30)/t21-,22-/m1/s1
• InChIKey: XBHPUJXRCWDYAE-FGZHOGPDSA-N
• XLogP: 4.47
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

The IUPAC name of 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (CID 146471204) is 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

The canonical SMILES for 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)c1.

What is the InChIKey of 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

The InChIKey is XBHPUJXRCWDYAE-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H26FNO4/c26-20-13-18(12-19(14-20)24(29)30)16-3-5-17(6-4-16)21-15-25(21)7-9-27(10-8-25)23(28)22-2-1-11-31-22/h3-6,12-14,21-22H,1-2,7-11,15H2,(H,29,30)/t21-,22-/m1/s1.

What are the key properties of 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid has a molecular weight of 423.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 146471204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).