[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone

C18H24FNO4 — CID 110146769

IUPAC[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone
SMILESC[C@]1(O)CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C18H24FNO4/c1-18(22)12-20(17(21)13-6-9-23-10-7-13)8-5-16(18)24-15-4-2-3-14(19)11-15/h2-4,11,13,16,22H,5-10,12H2,1H3/t16-,18-/m0/s1
InChIKeyCOGDIPSPWJSXGM-WMZOPIPTSA-N
MW337.39 g/mol
LogP1.98
Rot. Bonds3

About [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone

[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 110146769) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID110146769
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone
SMILESC[C@]1(O)CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C18H24FNO4/c1-18(22)12-20(17(21)13-6-9-23-10-7-13)8-5-16(18)24-15-4-2-3-14(19)11-15/h2-4,11,13,16,22H,5-10,12H2,1H3/t16-,18-/m0/s1
InChIKeyCOGDIPSPWJSXGM-WMZOPIPTSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 110146518
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
2-(3-fluorophenoxy)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanone
CID 154838081
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-pyrazin-2-ylpiperidin-3-ol
CID 110146307
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-ol
CID 110145947
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-ol
CID 110145939
tert-butyl (3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 110145824
1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
CID 110154964
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110159437
[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
N-(2-fluoro-5-methylphenyl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110162302

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone (CID 110146769) is [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone is C[C@]1(O)CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is COGDIPSPWJSXGM-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-18(22)12-20(17(21)13-6-9-23-10-7-13)8-5-16(18)24-15-4-2-3-14(19)11-15/h2-4,11,13,16,22H,5-10,12H2,1H3/t16-,18-/m0/s1.
What are the key properties of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone?
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 337.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 110146769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).