3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid

C17H22FNO4 — CID 124697931

IUPAC3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(F)c(OCC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1
InChIInChI=1S/C17H22FNO4/c1-12-4-6-14(18)15(9-12)23-11-16(20)19-8-2-3-13(10-19)5-7-17(21)22/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNSTQOHVWNBYEQQ-ZDUSSCGKSA-N
MW323.36 g/mol
LogP2.62
Rot. Bonds6

About 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 124697931) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
PubChem CID124697931
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(F)c(OCC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1
InChIInChI=1S/C17H22FNO4/c1-12-4-6-14(18)15(9-12)23-11-16(20)19-8-2-3-13(10-19)5-7-17(21)22/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNSTQOHVWNBYEQQ-ZDUSSCGKSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[(3S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidin-3-yl]propanoic acid
CID 124700452
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116506
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
3-[(3S)-1-[3-(4-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415349
3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
CID 124697024
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid (CID 124697931) is 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid is Cc1ccc(F)c(OCC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1.
What is the InChIKey of 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is NSTQOHVWNBYEQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-12-4-6-14(18)15(9-12)23-11-16(20)19-8-2-3-13(10-19)5-7-17(21)22/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124697931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).