[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate

C33H31F2N2O5+ — CID 16736917

About [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate

[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate (PubChem CID 16736917) has the molecular formula C33H31F2N2O5+ and a molecular weight of 573.62 g/mol. Its IUPAC name is [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate
• PubChem CID: 16736917
• Molecular Formula: C33H31F2N2O5+
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.22
• IUPAC Name: [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate
• SMILES: C[n+]1ccc(CC(=O)OCc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)c(O)c2)cc1
• InChI: InChI=1S/C33H30F2N2O5/c1-36-16-14-21(15-17-36)19-31(40)42-20-22-2-11-27(30(39)18-22)32-28(12-13-29(38)23-3-5-24(34)6-4-23)33(41)37(32)26-9-7-25(35)8-10-26/h2-11,14-18,28-29,32,38H,12-13,19-20H2,1H3/p+1/t28-,29+,32-/m1/s1
• InChIKey: QSYPOESWIMDGLU-VQCQPQSOSA-O
• XLogP: 5.00
• TPSA: 90.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate?

The IUPAC name of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate (CID 16736917) is [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate.

What is the SMILES notation for [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate?

The canonical SMILES for [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate is C[n+]1ccc(CC(=O)OCc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)c(O)c2)cc1.

What is the InChIKey of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate?

The InChIKey is QSYPOESWIMDGLU-VQCQPQSOSA-O. The full InChI is InChI=1S/C33H30F2N2O5/c1-36-16-14-21(15-17-36)19-31(40)42-20-22-2-11-27(30(39)18-22)32-28(12-13-29(38)23-3-5-24(34)6-4-23)33(41)37(32)26-9-7-25(35)8-10-26/h2-11,14-18,28-29,32,38H,12-13,19-20H2,1H3/p+1/t28-,29+,32-/m1/s1.

What are the key properties of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate?

[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate has a molecular weight of 573.62 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate is sourced from PubChem (CID 16736917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).