(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C18H18FNO4S — CID 154351503

IUPAC(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H18FNO4S/c1-12-2-8-15(9-3-12)25(23,24)20-16(10-11-17(20)18(21)22)13-4-6-14(19)7-5-13/h2-9,16-17H,10-11H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyOUJTWYNXLSBFEG-SJORKVTESA-N
MW363.41 g/mol
LogP3.11
Rot. Bonds4

About (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 154351503) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID154351503
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H18FNO4S/c1-12-2-8-15(9-3-12)25(23,24)20-16(10-11-17(20)18(21)22)13-4-6-14(19)7-5-13/h2-9,16-17H,10-11H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyOUJTWYNXLSBFEG-SJORKVTESA-N
XLogP3.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 154351503) is (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is OUJTWYNXLSBFEG-SJORKVTESA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-12-2-8-15(9-3-12)25(23,24)20-16(10-11-17(20)18(21)22)13-4-6-14(19)7-5-13/h2-9,16-17H,10-11H2,1H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154351503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).