2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid

C8H12FNO4S — CID 131114926

IUPAC2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC=C(F)C1
InChIInChI=1S/C8H12FNO4S/c1-6(8(11)12)15(13,14)10-4-2-3-7(9)5-10/h3,6H,2,4-5H2,1H3,(H,11,12)
InChIKeyJCFQOJGNBJWVRN-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.35
Rot. Bonds3

About 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid

2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid (PubChem CID 131114926) has the molecular formula C8H12FNO4S and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
PubChem CID131114926
Molecular FormulaC8H12FNO4S
Molecular Weight237.25 g/mol
Exact Mass237.05
IUPAC Name2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC=C(F)C1
InChIInChI=1S/C8H12FNO4S/c1-6(8(11)12)15(13,14)10-4-2-3-7(9)5-10/h3,6H,2,4-5H2,1H3,(H,11,12)
InChIKeyJCFQOJGNBJWVRN-UHFFFAOYSA-N
XLogP0.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 131134671
3-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropanoic acid
CID 127007451
2-(azocan-1-ylsulfonyl)propanoic acid
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2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 114459831
4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 154744307
2-(4-phenylpiperidin-1-yl)sulfonylpropanoic acid
CID 61457828
2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
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2-(4-carbamoylpiperidin-1-yl)sulfonylpropanoic acid
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2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454191
5-propan-2-yl-1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 71159457
5-fluoro-1-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]sulfonyl-3,6-dihydro-2H-pyridine
CID 166272033
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid (CID 131114926) is 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)N1CCC=C(F)C1.
What is the InChIKey of 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
The InChIKey is JCFQOJGNBJWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO4S/c1-6(8(11)12)15(13,14)10-4-2-3-7(9)5-10/h3,6H,2,4-5H2,1H3,(H,11,12).
What are the key properties of 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 131114926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).