4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid

C13H16FNO3S — CID 66875862

IUPAC4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCSc1cc(F)cc(C2(O)CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H16FNO3S/c1-19-11-7-9(6-10(14)8-11)13(18)2-4-15(5-3-13)12(16)17/h6-8,18H,2-5H2,1H3,(H,16,17)
InChIKeyHLZQDZADSOPGSI-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.51
Rot. Bonds2

About 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid

4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 66875862) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid
PubChem CID66875862
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCSc1cc(F)cc(C2(O)CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H16FNO3S/c1-19-11-7-9(6-10(14)8-11)13(18)2-4-15(5-3-13)12(16)17/h6-8,18H,2-5H2,1H3,(H,16,17)
InChIKeyHLZQDZADSOPGSI-UHFFFAOYSA-N
XLogP2.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid (CID 66875862) is 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid is CSc1cc(F)cc(C2(O)CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is HLZQDZADSOPGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-19-11-7-9(6-10(14)8-11)13(18)2-4-15(5-3-13)12(16)17/h6-8,18H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid?
4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66875862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).