(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

C20H20F3NO3S — CID 11384347

IUPAC(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)14-7-9-15(10-8-14)28-18-6-2-1-5-17(18)27-13-12-24-11-3-4-16(24)19(25)26/h1-2,5-10,16H,3-4,11-13H2,(H,25,26)/t16-/m0/s1
InChIKeyYSZVJUONMPCCKU-INIZCTEOSA-N
MW411.45 g/mol
LogP4.78
Rot. Bonds7

About (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 11384347) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID11384347
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)14-7-9-15(10-8-14)28-18-6-2-1-5-17(18)27-13-12-24-11-3-4-16(24)19(25)26/h1-2,5-10,16H,3-4,11-13H2,(H,25,26)/t16-/m0/s1
InChIKeyYSZVJUONMPCCKU-INIZCTEOSA-N
XLogP4.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 11384347) is (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YSZVJUONMPCCKU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c21-20(22,23)14-7-9-15(10-8-14)28-18-6-2-1-5-17(18)27-13-12-24-11-3-4-16(24)19(25)26/h1-2,5-10,16H,3-4,11-13H2,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11384347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).