(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid

C13H16FNO4S2 — CID 11866044

IUPAC(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H](SCc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H16FNO4S2/c1-21(18,19)15-7-11(6-12(15)13(16)17)20-8-9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyZHZKGVJWOVEECL-RYUDHWBXSA-N
MW333.41 g/mol
LogP1.55
Rot. Bonds5

About (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 11866044) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID11866044
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H](SCc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H16FNO4S2/c1-21(18,19)15-7-11(6-12(15)13(16)17)20-8-9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyZHZKGVJWOVEECL-RYUDHWBXSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid (CID 11866044) is (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid is CS(=O)(=O)N1C[C@@H](SCc2ccc(F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZHZKGVJWOVEECL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-21(18,19)15-7-11(6-12(15)13(16)17)20-8-9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11866044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).