ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate

C37H50F3NO4Si — CID 11585516

About ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate

ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate (PubChem CID 11585516) has the molecular formula C37H50F3NO4Si and a molecular weight of 657.89 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
• PubChem CID: 11585516
• Molecular Formula: C37H50F3NO4Si
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.35
• IUPAC Name: ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
• SMILES: CCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F
• InChI: InChI=1S/C37H50F3NO4Si/c1-7-44-33(42)27(2)22-23-29-16-14-24-36(41(29)34(43)37(38,39)40)25-15-21-32(36)28(3)26-45-46(35(4,5)6,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,22,28-29,32H,7,14-16,21,23-26H2,1-6H3/b27-22+/t28-,29+,32+,36+/m0/s1
• InChIKey: DTHVQZVNGCIACT-SPFZIJLMSA-N
• XLogP: 7.58
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?

The IUPAC name of ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate (CID 11585516) is ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate.

What is the SMILES notation for ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?

The canonical SMILES for ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F.

What is the InChIKey of ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?

The InChIKey is DTHVQZVNGCIACT-SPFZIJLMSA-N. The full InChI is InChI=1S/C37H50F3NO4Si/c1-7-44-33(42)27(2)22-23-29-16-14-24-36(41(29)34(43)37(38,39)40)25-15-21-32(36)28(3)26-45-46(35(4,5)6,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,22,28-29,32H,7,14-16,21,23-26H2,1-6H3/b27-22+/t28-,29+,32+,36+/m0/s1.

What are the key properties of ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?

ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate has a molecular weight of 657.89 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 11585516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).