[(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate

C35H46N2O6Si — CID 10531902

About [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate

[(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate (PubChem CID 10531902) has the molecular formula C35H46N2O6Si and a molecular weight of 618.85 g/mol. Its IUPAC name is [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate
• PubChem CID: 10531902
• Molecular Formula: C35H46N2O6Si
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.31
• IUPAC Name: [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)N(Cc2ccccc2)O1
• InChI: InChI=1S/C35H46N2O6Si/c1-26(38)41-32-23-31(37(43-32)24-27-17-11-8-12-18-27)30(36-33(39)42-34(2,3)4)25-40-44(35(5,6)7,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,30-32H,23-25H2,1-7H3,(H,36,39)/t30-,31-,32+/m0/s1
• InChIKey: RINPFLUEICAIHE-OWHBQTKESA-N
• XLogP: 5.55
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate?

The IUPAC name of [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate (CID 10531902) is [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate.

What is the SMILES notation for [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate?

The canonical SMILES for [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate is CC(=O)O[C@H]1C[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)N(Cc2ccccc2)O1.

What is the InChIKey of [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate?

The InChIKey is RINPFLUEICAIHE-OWHBQTKESA-N. The full InChI is InChI=1S/C35H46N2O6Si/c1-26(38)41-32-23-31(37(43-32)24-27-17-11-8-12-18-27)30(36-33(39)42-34(2,3)4)25-40-44(35(5,6)7,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,30-32H,23-25H2,1-7H3,(H,36,39)/t30-,31-,32+/m0/s1.

What are the key properties of [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate?

[(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate has a molecular weight of 618.85 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-2-benzyl-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazolidin-5-yl] acetate is sourced from PubChem (CID 10531902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).