[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H22F4N2O5 — CID 126502746

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502746) has the molecular formula C19H22F4N2O5 and a molecular weight of 434.39 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126502746
• Molecular Formula: C19H22F4N2O5
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.15
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: O=C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C19H22F4N2O5/c20-14-3-1-13(2-4-14)9-25-12-18(29-11-16(25)27)5-7-24(8-6-18)17(28)30-15(10-26)19(21,22)23/h1-4,15,26H,5-12H2/t15-/m1/s1
• InChIKey: XCMNWMXINWRMHY-OAHLLOKOSA-N
• XLogP: 2.08
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502746) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)CN1Cc1ccc(F)cc1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is XCMNWMXINWRMHY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22F4N2O5/c20-14-3-1-13(2-4-14)9-25-12-18(29-11-16(25)27)5-7-24(8-6-18)17(28)30-15(10-26)19(21,22)23/h1-4,15,26H,5-12H2/t15-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 434.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).