[(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone

C27H33F2NO4 — CID 71652166

About [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone

[(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone (PubChem CID 71652166) has the molecular formula C27H33F2NO4 and a molecular weight of 473.56 g/mol. Its IUPAC name is [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone
• PubChem CID: 71652166
• Molecular Formula: C27H33F2NO4
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.24
• IUPAC Name: [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone
• SMILES: CCO[C@@H]1C[C@H](c2ccc(F)cc2)OC2(CCN(C(=O)c3ccc(C(C)(C)O)c(F)c3)CC2)C1
• InChI: InChI=1S/C27H33F2NO4/c1-4-33-21-16-24(18-5-8-20(28)9-6-18)34-27(17-21)11-13-30(14-12-27)25(31)19-7-10-22(23(29)15-19)26(2,3)32/h5-10,15,21,24,32H,4,11-14,16-17H2,1-3H3/t21-,24-/m1/s1
• InChIKey: MLSDXRIKHRFNAQ-ZJSXRUAMSA-N
• XLogP: 5.12
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone?

The IUPAC name of [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone (CID 71652166) is [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone.

What is the SMILES notation for [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone?

The canonical SMILES for [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone is CCO[C@@H]1C[C@H](c2ccc(F)cc2)OC2(CCN(C(=O)c3ccc(C(C)(C)O)c(F)c3)CC2)C1.

What is the InChIKey of [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone?

The InChIKey is MLSDXRIKHRFNAQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H33F2NO4/c1-4-33-21-16-24(18-5-8-20(28)9-6-18)34-27(17-21)11-13-30(14-12-27)25(31)19-7-10-22(23(29)15-19)26(2,3)32/h5-10,15,21,24,32H,4,11-14,16-17H2,1-3H3/t21-,24-/m1/s1.

What are the key properties of [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone?

[(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone has a molecular weight of 473.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone is sourced from PubChem (CID 71652166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).