[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone

C17H22FNO4 — CID 163316302

IUPAC[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C17H22FNO4/c1-11-2-3-12(18)8-13(11)16(22)19-6-4-17(5-7-19)9-14(20)15(21)10-23-17/h2-3,8,14-15,20-21H,4-7,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyJQLFEULMLMXNTR-CABCVRRESA-N
MW323.36 g/mol
LogP1.25
Rot. Bonds1

About [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone

[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 163316302) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID163316302
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C17H22FNO4/c1-11-2-3-12(18)8-13(11)16(22)19-6-4-17(5-7-19)9-14(20)15(21)10-23-17/h2-3,8,14-15,20-21H,4-7,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyJQLFEULMLMXNTR-CABCVRRESA-N
XLogP1.25
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-fluoro-2-methylphenyl)methanone
CID 38377681
[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone
CID 163315615
(5-fluoro-2-methylphenyl)-(9-oxa-6-azaspiro[4.5]decan-6-yl)methanone
CID 86771080
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
CID 135120025
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-fluoro-2-methylphenyl)methanone
CID 120815954
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97423053
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
2-(4-fluoro-2-methylphenyl)-1-[(3S)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477001
4-(4-fluorophenyl)-9-(2-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985953
2-(4-fluoro-2-methylphenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477002

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone (CID 163316302) is [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is JQLFEULMLMXNTR-CABCVRRESA-N. The full InChI is InChI=1S/C17H22FNO4/c1-11-2-3-12(18)8-13(11)16(22)19-6-4-17(5-7-19)9-14(20)15(21)10-23-17/h2-3,8,14-15,20-21H,4-7,9-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone?
[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 323.36 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 163316302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).