(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid

C17H22FNO6S — CID 91169775

IUPAC(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)O
InChIInChI=1S/C17H22FNO6S/c1-10(2)8-17(15(20)21)9-13(26(3,24)25)14(19(17)16(22)23)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t13-,14+,17+/m0/s1
InChIKeyYKKCJMCSNIEDCX-JJRVBVJISA-N
MW387.43 g/mol
LogP2.53
Rot. Bonds5

About (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid

(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 91169775) has the molecular formula C17H22FNO6S and a molecular weight of 387.43 g/mol. Its IUPAC name is (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid
PubChem CID91169775
Molecular FormulaC17H22FNO6S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)O
InChIInChI=1S/C17H22FNO6S/c1-10(2)8-17(15(20)21)9-13(26(3,24)25)14(19(17)16(22)23)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t13-,14+,17+/m0/s1
InChIKeyYKKCJMCSNIEDCX-JJRVBVJISA-N
XLogP2.53
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid (CID 91169775) is (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid is CC(C)C[C@]1(C(=O)O)C[C@H](S(C)(=O)=O)[C@@H](c2ccc(F)cc2)N1C(=O)O.
What is the InChIKey of (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is YKKCJMCSNIEDCX-JJRVBVJISA-N. The full InChI is InChI=1S/C17H22FNO6S/c1-10(2)8-17(15(20)21)9-13(26(3,24)25)14(19(17)16(22)23)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,20,21)(H,22,23)/t13-,14+,17+/m0/s1.
What are the key properties of (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid?
(2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91169775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).