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

C32H36F2N3O5+ — CID 16736913

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

[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate (PubChem CID 16736913) has the molecular formula C32H36F2N3O5+ and a molecular weight of 580.65 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 4,4-dimethylpiperazin-4-ium-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
• PubChem CID: 16736913
• Molecular Formula: C32H36F2N3O5+
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.26
• IUPAC Name: [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
• SMILES: C[N+]1(C)CCN(C(=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/C32H35F2N3O5/c1-37(2)17-15-35(16-18-37)32(41)42-20-21-3-12-26(29(39)19-21)30-27(13-14-28(38)22-4-6-23(33)7-5-22)31(40)36(30)25-10-8-24(34)9-11-25/h3-12,19,27-28,30,38H,13-18,20H2,1-2H3/p+1/t27-,28+,30-/m1/s1
• InChIKey: CWEXMQNGMOFHIL-OYKXOOMRSA-O
• XLogP: 4.92
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.92
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_2', '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 4,4-dimethylpiperazin-4-ium-1-carboxylate?

The IUPAC name of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate (CID 16736913) is [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate.

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 4,4-dimethylpiperazin-4-ium-1-carboxylate?

The canonical SMILES for [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate is C[N+]1(C)CCN(C(=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 4,4-dimethylpiperazin-4-ium-1-carboxylate?

The InChIKey is CWEXMQNGMOFHIL-OYKXOOMRSA-O. The full InChI is InChI=1S/C32H35F2N3O5/c1-37(2)17-15-35(16-18-37)32(41)42-20-21-3-12-26(29(39)19-21)30-27(13-14-28(38)22-4-6-23(33)7-5-22)31(40)36(30)25-10-8-24(34)9-11-25/h3-12,19,27-28,30,38H,13-18,20H2,1-2H3/p+1/t27-,28+,30-/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 4,4-dimethylpiperazin-4-ium-1-carboxylate?

[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 4.92, 8 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 4,4-dimethylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 16736913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).