1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C15H20F3N3O3 — CID 110159859

IUPAC1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C[C@@]12CCCO2
InChIInChI=1S/C15H20F3N3O3/c1-23-12-4-6-20(10-14(12)5-2-8-24-14)13(22)9-21-7-3-11(19-21)15(16,17)18/h3,7,12H,2,4-6,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyDJPKFAYMZOQNQQ-JSGCOSHPSA-N
MW347.34 g/mol
LogP1.70
Rot. Bonds3

About 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 110159859) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID110159859
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C[C@@]12CCCO2
InChIInChI=1S/C15H20F3N3O3/c1-23-12-4-6-20(10-14(12)5-2-8-24-14)13(22)9-21-7-3-11(19-21)15(16,17)18/h3,7,12H,2,4-6,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyDJPKFAYMZOQNQQ-JSGCOSHPSA-N
XLogP1.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 110159859) is 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CO[C@H]1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C[C@@]12CCCO2.
What is the InChIKey of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is DJPKFAYMZOQNQQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-23-12-4-6-20(10-14(12)5-2-8-24-14)13(22)9-21-7-3-11(19-21)15(16,17)18/h3,7,12H,2,4-6,8-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 347.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 110159859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).