1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C18H22F3NO3 — CID 97155596

IUPAC1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)OCCC[C@H]2O
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)14-5-2-1-4-13(14)12-16(24)22-9-7-17(8-10-22)15(23)6-3-11-25-17/h1-2,4-5,15,23H,3,6-12H2/t15-/m1/s1
InChIKeyXDTQTLBIBTZSBD-OAHLLOKOSA-N
MW357.37 g/mol
LogP2.78
Rot. Bonds2

About 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 97155596) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID97155596
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)OCCC[C@H]2O
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)14-5-2-1-4-13(14)12-16(24)22-9-7-17(8-10-22)15(23)6-3-11-25-17/h1-2,4-5,15,23H,3,6-12H2/t15-/m1/s1
InChIKeyXDTQTLBIBTZSBD-OAHLLOKOSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 97155596) is 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)OCCC[C@H]2O.
What is the InChIKey of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XDTQTLBIBTZSBD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22F3NO3/c19-18(20,21)14-5-2-1-4-13(14)12-16(24)22-9-7-17(8-10-22)15(23)6-3-11-25-17/h1-2,4-5,15,23H,3,6-12H2/t15-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 357.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 97155596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).