tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate

C31H46FN3O6SSi — CID 73388788

About tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate

tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate (PubChem CID 73388788) has the molecular formula C31H46FN3O6SSi and a molecular weight of 635.88 g/mol. Its IUPAC name is tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate
• PubChem CID: 73388788
• Molecular Formula: C31H46FN3O6SSi
• Molecular Weight: 635.88 g/mol
• Exact Mass: 635.29
• IUPAC Name: tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H46FN3O6SSi/c1-20(2)26-24(27(21-13-15-22(32)16-14-21)34-29(33-26)35(9)42(10,38)39)18-17-23(36)19-25(28(37)40-30(3,4)5)41-43(11,12)31(6,7)8/h13-18,20,25H,19H2,1-12H3/b18-17+/t25-/m1/s1
• InChIKey: RCXLXUFNYRSYRZ-NUOQETRUSA-N
• XLogP: 6.51
• TPSA: 115.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate?

The IUPAC name of tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate (CID 73388788) is tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate.

What is the SMILES notation for tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate?

The canonical SMILES for tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate?

The InChIKey is RCXLXUFNYRSYRZ-NUOQETRUSA-N. The full InChI is InChI=1S/C31H46FN3O6SSi/c1-20(2)26-24(27(21-13-15-22(32)16-14-21)34-29(33-26)35(9)42(10,38)39)18-17-23(36)19-25(28(37)40-30(3,4)5)41-43(11,12)31(6,7)8/h13-18,20,25H,19H2,1-12H3/b18-17+/t25-/m1/s1.

What are the key properties of tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate?

tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate has a molecular weight of 635.88 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate is sourced from PubChem (CID 73388788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).