methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H40FNO6Si — CID 156861691

About methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156861691) has the molecular formula C25H40FNO6Si and a molecular weight of 497.68 g/mol. Its IUPAC name is methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 156861691
• Molecular Formula: C25H40FNO6Si
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.26
• IUPAC Name: methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(COc1cc(F)c2c(c1)CC(CO[Si](C)(C)C(C)(C)C)C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40FNO6Si/c1-24(2,3)33-23(29)27-21(22(28)30-7)15-31-18-12-17-10-16(11-19(17)20(26)13-18)14-32-34(8,9)25(4,5)6/h12-13,16,21H,10-11,14-15H2,1-9H3,(H,27,29)
• InChIKey: BMFLSGHATWQAAK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156861691) is methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(COc1cc(F)c2c(c1)CC(CO[Si](C)(C)C(C)(C)C)C2)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BMFLSGHATWQAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FNO6Si/c1-24(2,3)33-23(29)27-21(22(28)30-7)15-31-18-12-17-10-16(11-19(17)20(26)13-18)14-32-34(8,9)25(4,5)6/h12-13,16,21H,10-11,14-15H2,1-9H3,(H,27,29).

What are the key properties of methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 497.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156861691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).