1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C17H20F3NO5S — CID 66770725

IUPAC1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCOCC1
InChIInChI=1S/C17H20F3NO5S/c18-17(19,20)13-3-1-2-4-15(13)27(24,25)12-9-14(16(22)23)21(10-12)11-5-7-26-8-6-11/h1-4,11-12,14H,5-10H2,(H,22,23)
InChIKeyJYSJAUYGVPKULX-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.19
Rot. Bonds4

About 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66770725) has the molecular formula C17H20F3NO5S and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66770725
Molecular FormulaC17H20F3NO5S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Name1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCOCC1
InChIInChI=1S/C17H20F3NO5S/c18-17(19,20)13-3-1-2-4-15(13)27(24,25)12-9-14(16(22)23)21(10-12)11-5-7-26-8-6-11/h1-4,11-12,14H,5-10H2,(H,22,23)
InChIKeyJYSJAUYGVPKULX-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66770725) is 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is JYSJAUYGVPKULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5S/c18-17(19,20)13-3-1-2-4-15(13)27(24,25)12-9-14(16(22)23)21(10-12)11-5-7-26-8-6-11/h1-4,11-12,14H,5-10H2,(H,22,23).
What are the key properties of 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 407.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).