benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate

C40H47FN2O5Si — CID 71160622

About benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate

benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate (PubChem CID 71160622) has the molecular formula C40H47FN2O5Si and a molecular weight of 682.91 g/mol. Its IUPAC name is benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
• PubChem CID: 71160622
• Molecular Formula: C40H47FN2O5Si
• Molecular Weight: 682.91 g/mol
• Exact Mass: 682.32
• IUPAC Name: benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
• SMILES: COc1ccc(C2[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H47FN2O5Si/c1-40(2,3)49(5,6)48-36(30-14-18-32(41)19-15-30)25-24-35-37(31-16-22-34(46-4)23-17-31)43(38(35)44)33-20-12-28(13-21-33)26-42-39(45)47-27-29-10-8-7-9-11-29/h7-23,35-37H,24-27H2,1-6H3,(H,42,45)/t35-,36+,37?/m1/s1
• InChIKey: YBNCKSLBSFFKQR-DPAUDFPDSA-N
• XLogP: 9.51
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.91
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

The IUPAC name of benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate (CID 71160622) is benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate is COc1ccc(C2[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)OCc3ccccc3)cc2)cc1.

What is the InChIKey of benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

The InChIKey is YBNCKSLBSFFKQR-DPAUDFPDSA-N. The full InChI is InChI=1S/C40H47FN2O5Si/c1-40(2,3)49(5,6)48-36(30-14-18-32(41)19-15-30)25-24-35-37(31-16-22-34(46-4)23-17-31)43(38(35)44)33-20-12-28(13-21-33)26-42-39(45)47-27-29-10-8-7-9-11-29/h7-23,35-37H,24-27H2,1-6H3,(H,42,45)/t35-,36+,37?/m1/s1.

What are the key properties of benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate has a molecular weight of 682.91 g/mol, XLogP of 9.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 71160622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).