1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid

C16H20FNO6S — CID 122068518

IUPAC1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(OCC3CCOC3)c(F)c2)C1
InChIInChI=1S/C16H20FNO6S/c17-14-7-13(1-2-15(14)24-10-11-4-6-23-9-11)25(21,22)18-5-3-12(8-18)16(19)20/h1-2,7,11-12H,3-6,8-10H2,(H,19,20)
InChIKeyPKOBAWXLVLJZJJ-UHFFFAOYSA-N
MW373.40 g/mol
LogP1.34
Rot. Bonds6

About 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid

1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068518) has the molecular formula C16H20FNO6S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068518
Molecular FormulaC16H20FNO6S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC Name1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(OCC3CCOC3)c(F)c2)C1
InChIInChI=1S/C16H20FNO6S/c17-14-7-13(1-2-15(14)24-10-11-4-6-23-9-11)25(21,22)18-5-3-12(8-18)16(19)20/h1-2,7,11-12H,3-6,8-10H2,(H,19,20)
InChIKeyPKOBAWXLVLJZJJ-UHFFFAOYSA-N
XLogP1.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 122068518) is 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(OCC3CCOC3)c(F)c2)C1.
What is the InChIKey of 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is PKOBAWXLVLJZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO6S/c17-14-7-13(1-2-15(14)24-10-11-4-6-23-9-11)25(21,22)18-5-3-12(8-18)16(19)20/h1-2,7,11-12H,3-6,8-10H2,(H,19,20).
What are the key properties of 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 373.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).