3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid

C16H22FNO3 — CID 107693829

IUPAC3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2ccc(O)c(F)c2)C1
InChIInChI=1S/C16H22FNO3/c1-11(7-16(20)21)13-3-2-6-18(10-13)9-12-4-5-15(19)14(17)8-12/h4-5,8,11,13,19H,2-3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyMMBFJZJZMXZIMX-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.85
Rot. Bonds5

About 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid

3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid (PubChem CID 107693829) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
PubChem CID107693829
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(Cc2ccc(O)c(F)c2)C1
InChIInChI=1S/C16H22FNO3/c1-11(7-16(20)21)13-3-2-6-18(10-13)9-12-4-5-15(19)14(17)8-12/h4-5,8,11,13,19H,2-3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyMMBFJZJZMXZIMX-UHFFFAOYSA-N
XLogP2.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 114454980
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962
2-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenol
CID 107693923
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046459
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
2-fluoro-4-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 107694025
3-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046675
3-[1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046878
3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81048429
3-[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]butanoic acid
CID 81046996
3-(1-nonylpiperidin-3-yl)butanoic acid
CID 81047349

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid (CID 107693829) is 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(Cc2ccc(O)c(F)c2)C1.
What is the InChIKey of 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid?
The InChIKey is MMBFJZJZMXZIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(7-16(20)21)13-3-2-6-18(10-13)9-12-4-5-15(19)14(17)8-12/h4-5,8,11,13,19H,2-3,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid?
3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 107693829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).