[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate

C36H45F2N3O5Si — CID 59839644

About [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate

[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate (PubChem CID 59839644) has the molecular formula C36H45F2N3O5Si and a molecular weight of 665.85 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate
• PubChem CID: 59839644
• Molecular Formula: C36H45F2N3O5Si
• Molecular Weight: 665.85 g/mol
• Exact Mass: 665.31
• IUPAC Name: [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(COC(=O)N2CCNCC2)cc1O)c1ccc(F)cc1
• InChI: InChI=1S/C36H45F2N3O5Si/c1-36(2,3)47(4,5)46-32(25-7-9-26(37)10-8-25)17-16-30-33(41(34(30)43)28-13-11-27(38)12-14-28)29-15-6-24(22-31(29)42)23-45-35(44)40-20-18-39-19-21-40/h6-15,22,30,32-33,39,42H,16-21,23H2,1-5H3/t30-,32+,33-/m1/s1
• InChIKey: UDAPHVZGFYGYOE-NGYIUDBNSA-N
• XLogP: 7.46
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.85
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate?

The IUPAC name of [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate (CID 59839644) is [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate.

What is the SMILES notation for [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate?

The canonical SMILES for [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(COC(=O)N2CCNCC2)cc1O)c1ccc(F)cc1.

What is the InChIKey of [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate?

The InChIKey is UDAPHVZGFYGYOE-NGYIUDBNSA-N. The full InChI is InChI=1S/C36H45F2N3O5Si/c1-36(2,3)47(4,5)46-32(25-7-9-26(37)10-8-25)17-16-30-33(41(34(30)43)28-13-11-27(38)12-14-28)29-15-6-24(22-31(29)42)23-45-35(44)40-20-18-39-19-21-40/h6-15,22,30,32-33,39,42H,16-21,23H2,1-5H3/t30-,32+,33-/m1/s1.

What are the key properties of [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate?

[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate has a molecular weight of 665.85 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 59839644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).