1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid

C10H16FNO4S — CID 115049351

IUPAC1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H16FNO4S/c11-10(9(13)14)3-4-12(7-10)8-1-5-17(15,16)6-2-8/h8H,1-7H2,(H,13,14)
InChIKeyOKPIWGDOAJZDDR-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.06
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid

1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 115049351) has the molecular formula C10H16FNO4S and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID115049351
Molecular FormulaC10H16FNO4S
Molecular Weight265.31 g/mol
Exact Mass265.08
IUPAC Name1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H16FNO4S/c11-10(9(13)14)3-4-12(7-10)8-1-5-17(15,16)6-2-8/h8H,1-7H2,(H,13,14)
InChIKeyOKPIWGDOAJZDDR-UHFFFAOYSA-N
XLogP0.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.06
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)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid (CID 115049351) is 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is OKPIWGDOAJZDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO4S/c11-10(9(13)14)3-4-12(7-10)8-1-5-17(15,16)6-2-8/h8H,1-7H2,(H,13,14).
What are the key properties of 1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(1,1-dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.06, 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)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).