(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H16FNO4S — CID 122104004

IUPAC(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(F)cccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H16FNO4S/c1-8-6-15(7-10(8)13(16)17)20(18,19)12-5-3-4-11(14)9(12)2/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyGAGQZGYTVWODIN-PSASIEDQSA-N
MW301.34 g/mol
LogP1.48
Rot. Bonds3

About (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104004) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104004
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(F)cccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H16FNO4S/c1-8-6-15(7-10(8)13(16)17)20(18,19)12-5-3-4-11(14)9(12)2/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyGAGQZGYTVWODIN-PSASIEDQSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103747
(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103860
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 63721561
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 79181214
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104004) is (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is Cc1c(F)cccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GAGQZGYTVWODIN-PSASIEDQSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8-6-15(7-10(8)13(16)17)20(18,19)12-5-3-4-11(14)9(12)2/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).