4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid

C16H20FNO5 — CID 110145954

IUPAC4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid
SMILESC[C@]1(O)CCN(C(=O)CCC(=O)O)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C16H20FNO5/c1-16(22)7-8-18(14(19)5-6-15(20)21)10-13(16)23-12-4-2-3-11(17)9-12/h2-4,9,13,22H,5-8,10H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyQRICEAHAGOTEQO-BBRMVZONSA-N
MW325.34 g/mol
LogP1.42
Rot. Bonds5

About 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid

4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid (PubChem CID 110145954) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid
PubChem CID110145954
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid
SMILESC[C@]1(O)CCN(C(=O)CCC(=O)O)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C16H20FNO5/c1-16(22)7-8-18(14(19)5-6-15(20)21)10-13(16)23-12-4-2-3-11(17)9-12/h2-4,9,13,22H,5-8,10H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyQRICEAHAGOTEQO-BBRMVZONSA-N
XLogP1.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-amino-1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]ethanone
CID 110146277
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 110145957
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110159437
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110146710
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
CID 110146596
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 110146810
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 110159351
1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 110154757
N-(5-fluoro-2-methylphenyl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
CID 110162295
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol
CID 110154887
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110145924
tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 110145856

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid (CID 110145954) is 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid is C[C@]1(O)CCN(C(=O)CCC(=O)O)C[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is QRICEAHAGOTEQO-BBRMVZONSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-16(22)7-8-18(14(19)5-6-15(20)21)10-13(16)23-12-4-2-3-11(17)9-12/h2-4,9,13,22H,5-8,10H2,1H3,(H,20,21)/t13-,16-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid?
4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 325.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 110145954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).