(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid

C18H18FNO4S — CID 92574921

IUPAC(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4S/c19-14-6-8-15(9-7-14)25(23,24)17-12-20(11-16(17)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyTTXNJFMWXQLHFC-IRXDYDNUSA-N
MW363.41 g/mol
LogP2.18
Rot. Bonds5

About (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid

(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 92574921) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID92574921
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4S/c19-14-6-8-15(9-7-14)25(23,24)17-12-20(11-16(17)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyTTXNJFMWXQLHFC-IRXDYDNUSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 92574921) is (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is TTXNJFMWXQLHFC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-14-6-8-15(9-7-14)25(23,24)17-12-20(11-16(17)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 92574921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).