[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone

C18H24FNO4 — CID 163311412

IUPAC[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c1
InChIInChI=1S/C18H24FNO4/c1-12-7-13(9-14(19)8-12)16(22)20-5-3-18(4-6-20)11-17(2,23)15(21)10-24-18/h7-9,15,21,23H,3-6,10-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyGSYVNZVTNAOGAC-RDJZCZTQSA-N
MW337.39 g/mol
LogP1.64
Rot. Bonds1

About [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone (PubChem CID 163311412) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
PubChem CID163311412
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c1
InChIInChI=1S/C18H24FNO4/c1-12-7-13(9-14(19)8-12)16(22)20-5-3-18(4-6-20)11-17(2,23)15(21)10-24-18/h7-9,15,21,23H,3-6,10-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyGSYVNZVTNAOGAC-RDJZCZTQSA-N
XLogP1.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 163305437
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135095040
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 135090406
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135088996
1-(3-fluoro-5-methylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162578
(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131948234
7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
CID 163312786
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone (CID 163311412) is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is GSYVNZVTNAOGAC-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-12-7-13(9-14(19)8-12)16(22)20-5-3-18(4-6-20)11-17(2,23)15(21)10-24-18/h7-9,15,21,23H,3-6,10-11H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone?
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 337.39 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 163311412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).