3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

C19H25F2NO3 — CID 133123141

IUPAC3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)CCc1ccc(F)cc1F)CC2
InChIInChI=1S/C19H25F2NO3/c1-2-25-17-12-16(23)19(17)7-9-22(10-8-19)18(24)6-4-13-3-5-14(20)11-15(13)21/h3,5,11,16-17,23H,2,4,6-10,12H2,1H3/t16-,17+/m0/s1
InChIKeyGGMBQWBWNCAXOY-DLBZAZTESA-N
MW353.41 g/mol
LogP2.68
Rot. Bonds5

About 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 133123141) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID133123141
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Name3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)CCc1ccc(F)cc1F)CC2
InChIInChI=1S/C19H25F2NO3/c1-2-25-17-12-16(23)19(17)7-9-22(10-8-19)18(24)6-4-13-3-5-14(20)11-15(13)21/h3,5,11,16-17,23H,2,4,6-10,12H2,1H3/t16-,17+/m0/s1
InChIKeyGGMBQWBWNCAXOY-DLBZAZTESA-N
XLogP2.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 72938779
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-(4-methylphenyl)ethanone
CID 111456935
1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one
CID 97100777
(1S,3S)-N-(3,5-difluorophenyl)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 97100791
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one
CID 72849763
2-(2-chlorophenyl)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111456899
4-amino-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)pentan-1-one
CID 120563308
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78087863
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 70776664
(1-aminocyclopentyl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 125119367
(1-aminocyclopentyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 125119364

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one (CID 133123141) is 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)CCc1ccc(F)cc1F)CC2.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is GGMBQWBWNCAXOY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-2-25-17-12-16(23)19(17)7-9-22(10-8-19)18(24)6-4-13-3-5-14(20)11-15(13)21/h3,5,11,16-17,23H,2,4,6-10,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 353.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 133123141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).