2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid

C20H20F3NO5S — CID 134281906

IUPAC2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@H](C1CCCN1C(=O)O)[C@@H](c1ccc(F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H20F3NO5S/c1-30(27,28)29-19(16-6-3-11-24(16)20(25)26)17(12-7-9-13(21)10-8-12)14-4-2-5-15(22)18(14)23/h2,4-5,7-10,16-17,19H,3,6,11H2,1H3,(H,25,26)/t16?,17-,19+/m0/s1
InChIKeyMJIGPJMWKJRWIP-WFTITGEASA-N
MW443.44 g/mol
LogP3.72
Rot. Bonds6

About 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid

2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid (PubChem CID 134281906) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid
PubChem CID134281906
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@H](C1CCCN1C(=O)O)[C@@H](c1ccc(F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H20F3NO5S/c1-30(27,28)29-19(16-6-3-11-24(16)20(25)26)17(12-7-9-13(21)10-8-12)14-4-2-5-15(22)18(14)23/h2,4-5,7-10,16-17,19H,3,6,11H2,1H3,(H,25,26)/t16?,17-,19+/m0/s1
InChIKeyMJIGPJMWKJRWIP-WFTITGEASA-N
XLogP3.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid (CID 134281906) is 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid is CS(=O)(=O)O[C@H](C1CCCN1C(=O)O)[C@@H](c1ccc(F)cc1)c1cccc(F)c1F.
What is the InChIKey of 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MJIGPJMWKJRWIP-WFTITGEASA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-30(27,28)29-19(16-6-3-11-24(16)20(25)26)17(12-7-9-13(21)10-8-12)14-4-2-5-15(22)18(14)23/h2,4-5,7-10,16-17,19H,3,6,11H2,1H3,(H,25,26)/t16?,17-,19+/m0/s1.
What are the key properties of 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid?
2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).