tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate

C29H37N3O7Si — CID 174189073

About tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate

tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate (PubChem CID 174189073) has the molecular formula C29H37N3O7Si and a molecular weight of 567.72 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate
• PubChem CID: 174189073
• Molecular Formula: C29H37N3O7Si
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.24
• IUPAC Name: tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc2c(c1)oc(=O)n2COCC[Si](C)(C)C)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H37N3O7Si/c1-29(2,3)39-27(35)30-20(17-31-25(33)21-9-7-8-10-22(21)26(31)34)15-19-11-12-23-24(16-19)38-28(36)32(23)18-37-13-14-40(4,5)6/h7-12,16,20H,13-15,17-18H2,1-6H3,(H,30,35)
• InChIKey: MBECPTUSNJQZDX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 120.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate (CID 174189073) is tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc2c(c1)oc(=O)n2COCC[Si](C)(C)C)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate?

The InChIKey is MBECPTUSNJQZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7Si/c1-29(2,3)39-27(35)30-20(17-31-25(33)21-9-7-8-10-22(21)26(31)34)15-19-11-12-23-24(16-19)38-28(36)32(23)18-37-13-14-40(4,5)6/h7-12,16,20H,13-15,17-18H2,1-6H3,(H,30,35).

What are the key properties of tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate?

tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate has a molecular weight of 567.72 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate is sourced from PubChem (CID 174189073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).