(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C17H24FNO4 — CID 164693506

IUPAC(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1ccc(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)cc1F
InChIInChI=1S/C17H24FNO4/c1-22-16-3-2-12(8-13(16)18)10-19-6-4-17(5-7-19)9-14(20)15(21)11-23-17/h2-3,8,14-15,20-21H,4-7,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyUREDRPFXIMHYST-CABCVRRESA-N
MW325.38 g/mol
LogP1.31
Rot. Bonds3

About (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164693506) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164693506
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCOc1ccc(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)cc1F
InChIInChI=1S/C17H24FNO4/c1-22-16-3-2-12(8-13(16)18)10-19-6-4-17(5-7-19)9-14(20)15(21)11-23-17/h2-3,8,14-15,20-21H,4-7,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyUREDRPFXIMHYST-CABCVRRESA-N
XLogP1.31
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688391
(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165417755
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methanol
CID 136544779
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]cyclohexan-1-ol
CID 110883553
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70765614
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol
CID 146182389

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164693506) is (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is COc1ccc(CN2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)cc1F.
What is the InChIKey of (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is UREDRPFXIMHYST-CABCVRRESA-N. The full InChI is InChI=1S/C17H24FNO4/c1-22-16-3-2-12(8-13(16)18)10-19-6-4-17(5-7-19)9-14(20)15(21)11-23-17/h2-3,8,14-15,20-21H,4-7,9-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 325.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164693506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).