(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde

C10H12F3NO3 — CID 177403617

IUPAC(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde
SMILESO=C[C@H]1C(=O)N[C@@](O)(C(F)(F)F)CC12CCC2
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)9(17)5-8(2-1-3-8)6(4-15)7(16)14-9/h4,6,17H,1-3,5H2,(H,14,16)/t6-,9-/m0/s1
InChIKeyNFGGRALKWUBTNB-RCOVLWMOSA-N
MW251.20 g/mol
LogP0.74
Rot. Bonds1

About (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde

(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde (PubChem CID 177403617) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde.

Molecular Properties

Compound Name(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde
PubChem CID177403617
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde
SMILESO=C[C@H]1C(=O)N[C@@](O)(C(F)(F)F)CC12CCC2
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)9(17)5-8(2-1-3-8)6(4-15)7(16)14-9/h4,6,17H,1-3,5H2,(H,14,16)/t6-,9-/m0/s1
InChIKeyNFGGRALKWUBTNB-RCOVLWMOSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione
CID 97302177
5-hydroxy-3-methoxy-3-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 12008124
1-(trifluoromethyl)cyclobutan-1-ol;hydrochloride
CID 153410019
1-(trifluoromethyl)cyclopentan-1-ol
CID 23506080
(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
CID 131053680
(8S)-7-oxo-6-azaspiro[3.4]octane-8-carboxylic acid
CID 129388763
(7S)-7-hydroxy-4-azaspiro[2.5]octan-5-one
CID 129499410
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
CID 174428984
(1R,2R,4S,5S)-1,5-dibromo-2,4-dihydroxy-2,4-bis(trifluoromethyl)-3-oxabicyclo[3.3.1]nonan-9-one
CID 102274066
ethane;7-methyl-5-azaspiro[3.4]octan-6-one
CID 167482346
3-hydroxy-6-(2-methylpropyl)-3-(trifluoromethyl)piperazine-2,5-dione
CID 5011032
7a-methyl-2-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-1H-inden-2-ol
CID 59331059

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde?
The IUPAC name of (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde (CID 177403617) is (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde.
What is the SMILES notation for (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde?
The canonical SMILES for (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde is O=C[C@H]1C(=O)N[C@@](O)(C(F)(F)F)CC12CCC2.
What is the InChIKey of (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde?
The InChIKey is NFGGRALKWUBTNB-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)9(17)5-8(2-1-3-8)6(4-15)7(16)14-9/h4,6,17H,1-3,5H2,(H,14,16)/t6-,9-/m0/s1.
What are the key properties of (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde?
(6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde has a molecular weight of 251.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-hydroxy-8-oxo-6-(trifluoromethyl)-7-azaspiro[3.5]nonane-9-carbaldehyde is sourced from PubChem (CID 177403617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).