1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid

C13H16FNO4S2 — CID 166298361

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)s2)CC1
InChIInChI=1S/C13H16FNO4S2/c1-2-5-13(12(16)17)6-8-15(9-7-13)21(18,19)11-4-3-10(14)20-11/h2-4H,1,5-9H2,(H,16,17)
InChIKeyGSBUVHAAXGLKQZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.32
Rot. Bonds5

About 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid

1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid (PubChem CID 166298361) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid
PubChem CID166298361
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)s2)CC1
InChIInChI=1S/C13H16FNO4S2/c1-2-5-13(12(16)17)6-8-15(9-7-13)21(18,19)11-4-3-10(14)20-11/h2-4H,1,5-9H2,(H,16,17)
InChIKeyGSBUVHAAXGLKQZ-UHFFFAOYSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid (CID 166298361) is 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid is C=CCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)s2)CC1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid?
The InChIKey is GSBUVHAAXGLKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-2-5-13(12(16)17)6-8-15(9-7-13)21(18,19)11-4-3-10(14)20-11/h2-4H,1,5-9H2,(H,16,17).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid?
1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-4-prop-2-enylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166298361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).