(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one

C25H39NO4Si — CID 135032111

About (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one

(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one (PubChem CID 135032111) has the molecular formula C25H39NO4Si and a molecular weight of 445.68 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one
• PubChem CID: 135032111
• Molecular Formula: C25H39NO4Si
• Molecular Weight: 445.68 g/mol
• Exact Mass: 445.26
• IUPAC Name: (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one
• SMILES: C=C(COC)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(CO[Si](C)(C)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C25H39NO4Si/c1-19(17-28-5)22-25(21-14-11-15-21,18-29-31(6,7)24(2,3)4)26(23(27)30-22)16-20-12-9-8-10-13-20/h8-10,12-13,21-22H,1,11,14-18H2,2-7H3/t22-,25-/m1/s1
• InChIKey: CEMSGRLMZXSEHZ-RCZVLFRGSA-N
• XLogP: 5.77
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one (CID 135032111) is (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one is C=C(COC)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(CO[Si](C)(C)C(C)(C)C)C1CCC1.

What is the InChIKey of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?

The InChIKey is CEMSGRLMZXSEHZ-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H39NO4Si/c1-19(17-28-5)22-25(21-14-11-15-21,18-29-31(6,7)24(2,3)4)26(23(27)30-22)16-20-12-9-8-10-13-20/h8-10,12-13,21-22H,1,11,14-18H2,2-7H3/t22-,25-/m1/s1.

What are the key properties of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?

(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one has a molecular weight of 445.68 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-methoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 135032111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).