1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C18H22F3NO3 — CID 97143955

IUPAC1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)14-4-1-3-13(11-14)12-16(24)22-8-6-17(7-9-22)15(23)5-2-10-25-17/h1,3-4,11,15,23H,2,5-10,12H2/t15-/m0/s1
InChIKeyDMKJBHHQMBDPME-HNNXBMFYSA-N
MW357.37 g/mol
LogP2.78
Rot. Bonds2

About 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 97143955) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID97143955
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)14-4-1-3-13(11-14)12-16(24)22-8-6-17(7-9-22)15(23)5-2-10-25-17/h1,3-4,11,15,23H,2,5-10,12H2/t15-/m0/s1
InChIKeyDMKJBHHQMBDPME-HNNXBMFYSA-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-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 97143955) is 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCC[C@@H]2O.
What is the InChIKey of 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DMKJBHHQMBDPME-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c19-18(20,21)14-4-1-3-13(11-14)12-16(24)22-8-6-17(7-9-22)15(23)5-2-10-25-17/h1,3-4,11,15,23H,2,5-10,12H2/t15-/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(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-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 97143955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).