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

C20H22FNO5S — CID 134281980

IUPAC2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H](C1CCCN1C(=O)O)[C@H](c1ccccc1)c1ccccc1F
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-CPSIJMPNSA-N
MW407.46 g/mol
LogP3.44
Rot. Bonds6

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

2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid (PubChem CID 134281980) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
PubChem CID134281980
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)O[C@@H](C1CCCN1C(=O)O)[C@H](c1ccccc1)c1ccccc1F
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-CPSIJMPNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid (CID 134281980) is 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid is CS(=O)(=O)O[C@@H](C1CCCN1C(=O)O)[C@H](c1ccccc1)c1ccccc1F.
What is the InChIKey of 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AWRHZXUDVIJSMT-CPSIJMPNSA-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 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid?
2-[(1R,2R)-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 2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134281980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).