1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone

C18H24FNO4 — CID 163305287

IUPAC1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
SMILESC[C@]1(O)CC2(CCN(C(=O)Cc3ccccc3F)CC2)OC[C@@H]1O
InChIInChI=1S/C18H24FNO4/c1-17(23)12-18(24-11-15(17)21)6-8-20(9-7-18)16(22)10-13-4-2-3-5-14(13)19/h2-5,15,21,23H,6-12H2,1H3/t15-,17-/m0/s1
InChIKeyXSRATHCIESPTOA-RDJZCZTQSA-N
MW337.39 g/mol
LogP1.26
Rot. Bonds2

About 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone

1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 163305287) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
PubChem CID163305287
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
SMILESC[C@]1(O)CC2(CCN(C(=O)Cc3ccccc3F)CC2)OC[C@@H]1O
InChIInChI=1S/C18H24FNO4/c1-17(23)12-18(24-11-15(17)21)6-8-20(9-7-18)16(22)10-13-4-2-3-5-14(13)19/h2-5,15,21,23H,6-12H2,1H3/t15-,17-/m0/s1
InChIKeyXSRATHCIESPTOA-RDJZCZTQSA-N
XLogP1.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 135090406
2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 166598754
2-(2-fluorophenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304559
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
1-[(3R)-3-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-methoxyethanone
CID 124997211
1-[2-(2-fluorophenyl)acetyl]-4-methylpiperidine-4-carbothioamide
CID 107161132
1-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(2-fluorophenyl)ethanone
CID 131648399
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 165421120
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 163315098
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135088996

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone (CID 163305287) is 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone is C[C@]1(O)CC2(CCN(C(=O)Cc3ccccc3F)CC2)OC[C@@H]1O.
What is the InChIKey of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is XSRATHCIESPTOA-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-17(23)12-18(24-11-15(17)21)6-8-20(9-7-18)16(22)10-13-4-2-3-5-14(13)19/h2-5,15,21,23H,6-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone?
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 337.39 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 163305287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).