1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C17H24FNO4 — CID 110146518

IUPAC1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1
InChIInChI=1S/C17H24FNO4/c1-16(2,22-4)15(20)19-9-8-14(17(3,21)11-19)23-13-7-5-6-12(18)10-13/h5-7,10,14,21H,8-9,11H2,1-4H3/t14-,17-/m0/s1
InChIKeyXPAMJCRSXBZFJR-YOEHRIQHSA-N
MW325.38 g/mol
LogP1.98
Rot. Bonds4

About 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 110146518) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID110146518
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1
InChIInChI=1S/C17H24FNO4/c1-16(2,22-4)15(20)19-9-8-14(17(3,21)11-19)23-13-7-5-6-12(18)10-13/h5-7,10,14,21H,8-9,11H2,1-4H3/t14-,17-/m0/s1
InChIKeyXPAMJCRSXBZFJR-YOEHRIQHSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one with MolForge

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Related Compounds

[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 110146769
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
1-[(3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
CID 110154964
tert-butyl (3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 110145824
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-pyrazin-2-ylpiperidin-3-ol
CID 110146307
2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110162422
N-(2-fluoro-5-methylphenyl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110162302
N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 110162341
2-amino-1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]ethanone
CID 110146277
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-ol
CID 110145939
[5-(4-fluorophenyl)furan-2-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164757

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 110146518) is 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1.
What is the InChIKey of 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is XPAMJCRSXBZFJR-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-16(2,22-4)15(20)19-9-8-14(17(3,21)11-19)23-13-7-5-6-12(18)10-13/h5-7,10,14,21H,8-9,11H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 325.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 110146518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).