ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate

C28H38F3NO4 — CID 11214383

About ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate

ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate (PubChem CID 11214383) has the molecular formula C28H38F3NO4 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate
• PubChem CID: 11214383
• Molecular Formula: C28H38F3NO4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate
• SMILES: CCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)COCc2ccccc2)N1C(=O)C(F)(F)F
• InChI: InChI=1S/C28H38F3NO4/c1-4-36-25(33)20(2)14-15-23-12-8-16-27(32(23)26(34)28(29,30)31)17-9-13-24(27)21(3)18-35-19-22-10-6-5-7-11-22/h5-7,10-11,14,21,23-24H,4,8-9,12-13,15-19H2,1-3H3/b20-14+/t21-,23+,24+,27+/m0/s1
• InChIKey: QOLMPRFCXHUHOC-HWOROVNFSA-N
• XLogP: 6.22
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate?

The IUPAC name of ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate (CID 11214383) is ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate.

What is the SMILES notation for ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate?

The canonical SMILES for ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate is CCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)COCc2ccccc2)N1C(=O)C(F)(F)F.

What is the InChIKey of ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate?

The InChIKey is QOLMPRFCXHUHOC-HWOROVNFSA-N. The full InChI is InChI=1S/C28H38F3NO4/c1-4-36-25(33)20(2)14-15-23-12-8-16-27(32(23)26(34)28(29,30)31)17-9-13-24(27)21(3)18-35-19-22-10-6-5-7-11-22/h5-7,10-11,14,21,23-24H,4,8-9,12-13,15-19H2,1-3H3/b20-14+/t21-,23+,24+,27+/m0/s1.

What are the key properties of ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate?

ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate has a molecular weight of 509.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-methyl-4-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]but-2-enoate is sourced from PubChem (CID 11214383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).