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

C35H51NO3Si — CID 11249964

About ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-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-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate (PubChem CID 11249964) has the molecular formula C35H51NO3Si and a molecular weight of 561.88 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-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-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
• PubChem CID: 11249964
• Molecular Formula: C35H51NO3Si
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.36
• IUPAC Name: ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-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)N1
• InChI: InChI=1S/C35H51NO3Si/c1-7-38-33(37)27(2)22-23-29-16-14-24-35(36-29)25-15-21-32(35)28(3)26-39-40(34(4,5)6,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,22,28-29,32,36H,7,14-16,21,23-26H2,1-6H3/b27-22+/t28-,29+,32+,35+/m0/s1
• InChIKey: NWKKRJSLIGXXSL-HWMHRJHOSA-N
• XLogP: 6.78
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
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-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-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate (CID 11249964) is ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-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-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-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)N1.

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

The InChIKey is NWKKRJSLIGXXSL-HWMHRJHOSA-N. The full InChI is InChI=1S/C35H51NO3Si/c1-7-38-33(37)27(2)22-23-29-16-14-24-35(36-29)25-15-21-32(35)28(3)26-39-40(34(4,5)6,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,22,28-29,32,36H,7,14-16,21,23-26H2,1-6H3/b27-22+/t28-,29+,32+,35+/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-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-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate has a molecular weight of 561.88 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 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-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 11249964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).