(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid

C20H22FNO5S — CID 134281979

IUPAC(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC(C(c1ccccc1)c1ccccc1F)[C@H]1CCCN1C(=O)O
InChIInChI=1S/C20H22FNO5S/c1-28(25,26)27-19(17-12-7-13-22(17)20(23)24)18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)21/h2-6,8-11,17-19H,7,12-13H2,1H3,(H,23,24)/t17-,18?,19?/m1/s1
InChIKeyAWRHZXUDVIJSMT-LMDPOFIKSA-N
MW407.46 g/mol
LogP3.44
Rot. Bonds6

About (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid

(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid (PubChem CID 134281979) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
PubChem CID134281979
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC(C(c1ccccc1)c1ccccc1F)[C@H]1CCCN1C(=O)O
InChIInChI=1S/C20H22FNO5S/c1-28(25,26)27-19(17-12-7-13-22(17)20(23)24)18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)21/h2-6,8-11,17-19H,7,12-13H2,1H3,(H,23,24)/t17-,18?,19?/m1/s1
InChIKeyAWRHZXUDVIJSMT-LMDPOFIKSA-N
XLogP3.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid (CID 134281979) is (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid is CS(=O)(=O)OC(C(c1ccccc1)c1ccccc1F)[C@H]1CCCN1C(=O)O.
What is the InChIKey of (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AWRHZXUDVIJSMT-LMDPOFIKSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-28(25,26)27-19(17-12-7-13-22(17)20(23)24)18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)21/h2-6,8-11,17-19H,7,12-13H2,1H3,(H,23,24)/t17-,18?,19?/m1/s1.
What are the key properties of (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 407.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134281979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).