S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate

C31H34N2O8SSi — CID 88706528

About S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate

S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate (PubChem CID 88706528) has the molecular formula C31H34N2O8SSi and a molecular weight of 622.77 g/mol. Its IUPAC name is S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate.

Molecular Properties

• Compound Name: S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate
• PubChem CID: 88706528
• Molecular Formula: C31H34N2O8SSi
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.18
• IUPAC Name: S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate
• SMILES: C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(SC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C31H34N2O8SSi/c1-22(41-30(36)39-20-23-15-17-24(18-16-23)33(37)38)27-19-32(29(27)35)42-28(34)21-40-43(31(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,22,27H,19-21H2,1-4H3/t22-,27+/m1/s1
• InChIKey: FMIUTLLDTJDGJS-AMGIVPHBSA-N
• XLogP: 4.85
• TPSA: 125.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate?

The IUPAC name of S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate (CID 88706528) is S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate.

What is the SMILES notation for S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate?

The canonical SMILES for S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate is C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(SC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O.

What is the InChIKey of S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate?

The InChIKey is FMIUTLLDTJDGJS-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H34N2O8SSi/c1-22(41-30(36)39-20-23-15-17-24(18-16-23)33(37)38)27-19-32(29(27)35)42-28(34)21-40-43(31(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,22,27H,19-21H2,1-4H3/t22-,27+/m1/s1.

What are the key properties of S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate?

S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate has a molecular weight of 622.77 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3S)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxoazetidin-1-yl] 2-[tert-butyl(diphenyl)silyl]oxyethanethioate is sourced from PubChem (CID 88706528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).