3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid

C16H22FNO3 — CID 104792731

IUPAC3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCOc1cccc(CN2CCCCC2CCC(=O)O)c1F
InChIInChI=1S/C16H22FNO3/c1-21-14-7-4-5-12(16(14)17)11-18-10-3-2-6-13(18)8-9-15(19)20/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,19,20)
InChIKeySYWQWHRUWOSYDB-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.05
Rot. Bonds6

About 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid

3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid (PubChem CID 104792731) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
PubChem CID104792731
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCOc1cccc(CN2CCCCC2CCC(=O)O)c1F
InChIInChI=1S/C16H22FNO3/c1-21-14-7-4-5-12(16(14)17)11-18-10-3-2-6-13(18)8-9-15(19)20/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,19,20)
InChIKeySYWQWHRUWOSYDB-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 104794526
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113453609
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 104792400
3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183549
3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 65062672
1-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104792772
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
(2S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(1H-imidazol-2-yl)piperidine
CID 124625332
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid (CID 104792731) is 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid is COc1cccc(CN2CCCCC2CCC(=O)O)c1F.
What is the InChIKey of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
The InChIKey is SYWQWHRUWOSYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-21-14-7-4-5-12(16(14)17)11-18-10-3-2-6-13(18)8-9-15(19)20/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid has a molecular weight of 295.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 104792731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).