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

C30H35F3INO4 — CID 11331262

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

2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate (PubChem CID 11331262) has the molecular formula C30H35F3INO4 and a molecular weight of 657.51 g/mol. Its IUPAC name is 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate.

Molecular Properties

• Compound Name: 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate
• PubChem CID: 11331262
• Molecular Formula: C30H35F3INO4
• Molecular Weight: 657.51 g/mol
• Exact Mass: 657.16
• IUPAC Name: 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate
• SMILES: C[C@@H](COCc1ccccc1)[C@H]1CCC[C@]12CCC[C@H](CCOC(=O)c1ccc(I)cc1)N2C(=O)C(F)(F)F
• InChI: InChI=1S/C30H35F3INO4/c1-21(19-38-20-22-7-3-2-4-8-22)26-10-6-17-29(26)16-5-9-25(35(29)28(37)30(31,32)33)15-18-39-27(36)23-11-13-24(34)14-12-23/h2-4,7-8,11-14,21,25-26H,5-6,9-10,15-20H2,1H3/t21-,25+,26+,29+/m0/s1
• InChIKey: FYRAGRAXUKCIKF-PVKKLEMRSA-N
• XLogP: 7.17
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.51
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate (CID 11331262) is 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate.

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

The canonical SMILES for 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate is C[C@@H](COCc1ccccc1)[C@H]1CCC[C@]12CCC[C@H](CCOC(=O)c1ccc(I)cc1)N2C(=O)C(F)(F)F.

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

The InChIKey is FYRAGRAXUKCIKF-PVKKLEMRSA-N. The full InChI is InChI=1S/C30H35F3INO4/c1-21(19-38-20-22-7-3-2-4-8-22)26-10-6-17-29(26)16-5-9-25(35(29)28(37)30(31,32)33)15-18-39-27(36)23-11-13-24(34)14-12-23/h2-4,7-8,11-14,21,25-26H,5-6,9-10,15-20H2,1H3/t21-,25+,26+,29+/m0/s1.

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

2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate has a molecular weight of 657.51 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,7R)-4-[(2R)-1-phenylmethoxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]ethyl 4-iodobenzoate is sourced from PubChem (CID 11331262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).