(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid

C12H13F2NO2S — CID 146303197

IUPAC(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid
SMILESCSc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)O)c1
InChIInChI=1S/C12H13F2NO2S/c1-18-10-3-7(2-8(13)4-10)11-5-9(14)6-15(11)12(16)17/h2-4,9,11H,5-6H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyOIGGSLMXNBBAKX-GXSJLCMTSA-N
MW273.30 g/mol
LogP3.31
Rot. Bonds2

About (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid

(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid (PubChem CID 146303197) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid
PubChem CID146303197
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid
SMILESCSc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)O)c1
InChIInChI=1S/C12H13F2NO2S/c1-18-10-3-7(2-8(13)4-10)11-5-9(14)6-15(11)12(16)17/h2-4,9,11H,5-6H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyOIGGSLMXNBBAKX-GXSJLCMTSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid (CID 146303197) is (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid is CSc1cc(F)cc([C@H]2C[C@H](F)CN2C(=O)O)c1.
What is the InChIKey of (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is OIGGSLMXNBBAKX-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-18-10-3-7(2-8(13)4-10)11-5-9(14)6-15(11)12(16)17/h2-4,9,11H,5-6H2,1H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146303197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).