1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid

C11H18FNO4S — CID 115051463

IUPAC1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1(F)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C11H18FNO4S/c12-11(10(14)15)3-5-13(6-4-11)9-1-7-18(16,17)8-2-9/h9H,1-8H2,(H,14,15)
InChIKeyZWYJBSVGFHCXSQ-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.45
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid

1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid (PubChem CID 115051463) has the molecular formula C11H18FNO4S and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid
PubChem CID115051463
Molecular FormulaC11H18FNO4S
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1(F)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C11H18FNO4S/c12-11(10(14)15)3-5-13(6-4-11)9-1-7-18(16,17)8-2-9/h9H,1-8H2,(H,14,15)
InChIKeyZWYJBSVGFHCXSQ-UHFFFAOYSA-N
XLogP0.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid (CID 115051463) is 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid is O=C(O)C1(F)CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid?
The InChIKey is ZWYJBSVGFHCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO4S/c12-11(10(14)15)3-5-13(6-4-11)9-1-7-18(16,17)8-2-9/h9H,1-8H2,(H,14,15).
What are the key properties of 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid?
1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid has a molecular weight of 279.33 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-4-fluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 115051463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).