(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid

C10H10F3NO5S2 — CID 166293283

IUPAC(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccsc1C(F)(F)F
InChIInChI=1S/C10H10F3NO5S2/c11-10(12,13)8-7(1-2-20-8)21(18,19)14-4-5(15)3-6(14)9(16)17/h1-2,5-6,15H,3-4H2,(H,16,17)/t5-,6+/m0/s1
InChIKeyXZJOVSYCQCEIDC-NTSWFWBYSA-N
MW345.32 g/mol
LogP0.98
Rot. Bonds3

About (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid

(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 166293283) has the molecular formula C10H10F3NO5S2 and a molecular weight of 345.32 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID166293283
Molecular FormulaC10H10F3NO5S2
Molecular Weight345.32 g/mol
Exact Mass345.00
IUPAC Name(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccsc1C(F)(F)F
InChIInChI=1S/C10H10F3NO5S2/c11-10(12,13)8-7(1-2-20-8)21(18,19)14-4-5(15)3-6(14)9(16)17/h1-2,5-6,15H,3-4H2,(H,16,17)/t5-,6+/m0/s1
InChIKeyXZJOVSYCQCEIDC-NTSWFWBYSA-N
XLogP0.98
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid (CID 166293283) is (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccsc1C(F)(F)F.
What is the InChIKey of (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is XZJOVSYCQCEIDC-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H10F3NO5S2/c11-10(12,13)8-7(1-2-20-8)21(18,19)14-4-5(15)3-6(14)9(16)17/h1-2,5-6,15H,3-4H2,(H,16,17)/t5-,6+/m0/s1.
What are the key properties of (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)thiophen-3-yl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166293283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).