(4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one

C29H40N4O4Si — CID 140702964

About (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one

(4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 140702964) has the molecular formula C29H40N4O4Si and a molecular weight of 536.75 g/mol. Its IUPAC name is (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one
• PubChem CID: 140702964
• Molecular Formula: C29H40N4O4Si
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.28
• IUPAC Name: (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one
• SMILES: CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1C(C)=O
• InChI: InChI=1S/C29H40N4O4Si/c1-7-25(29(6)26(22(2)34)33(27(35)36-29)21-15-14-20-31-32-30)37-38(28(3,4)5,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h8-13,16-19,25-26H,7,14-15,20-21H2,1-6H3/t25-,26-,29-/m1/s1
• InChIKey: QUCLATWDDSISOB-WWPJHQMMSA-N
• XLogP: 5.60
• TPSA: 104.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one (CID 140702964) is (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one is CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1C(C)=O.

What is the InChIKey of (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one?

The InChIKey is QUCLATWDDSISOB-WWPJHQMMSA-N. The full InChI is InChI=1S/C29H40N4O4Si/c1-7-25(29(6)26(22(2)34)33(27(35)36-29)21-15-14-20-31-32-30)37-38(28(3,4)5,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h8-13,16-19,25-26H,7,14-15,20-21H2,1-6H3/t25-,26-,29-/m1/s1.

What are the key properties of (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one?

(4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 536.75 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-acetyl-3-(4-azidobutyl)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 140702964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).