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

C19H20FNO3S — CID 11152639

IUPAC(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c20-14-7-9-15(10-8-14)25-18-6-2-1-5-17(18)24-13-12-21-11-3-4-16(21)19(22)23/h1-2,5-10,16H,3-4,11-13H2,(H,22,23)/t16-/m0/s1
InChIKeyJTHCIOBYFQVYNE-INIZCTEOSA-N
MW361.44 g/mol
LogP3.90
Rot. Bonds7

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

(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 11152639) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID11152639
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c20-14-7-9-15(10-8-14)25-18-6-2-1-5-17(18)24-13-12-21-11-3-4-16(21)19(22)23/h1-2,5-10,16H,3-4,11-13H2,(H,22,23)/t16-/m0/s1
InChIKeyJTHCIOBYFQVYNE-INIZCTEOSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.90
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-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 11152639) is (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JTHCIOBYFQVYNE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-14-7-9-15(10-8-14)25-18-6-2-1-5-17(18)24-13-12-21-11-3-4-16(21)19(22)23/h1-2,5-10,16H,3-4,11-13H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.90, 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-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11152639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).