(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

C15H19NO5S — CID 120952072

IUPAC(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO5S/c1-10-7-16(8-13(10)15(18)19)14(17)12-5-3-11(4-6-12)9-22(2,20)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyILHSYJHVXUIMJG-ZWNOBZJWSA-N
MW325.39 g/mol
LogP1.02
Rot. Bonds4

About (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952072) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120952072
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO5S/c1-10-7-16(8-13(10)15(18)19)14(17)12-5-3-11(4-6-12)9-22(2,20)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyILHSYJHVXUIMJG-ZWNOBZJWSA-N
XLogP1.02
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[4-(methylsulfonylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950235
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 27660858
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 120953581
(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952414
(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952283
(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953280
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952218
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 136527673

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120952072) is (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ILHSYJHVXUIMJG-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10-7-16(8-13(10)15(18)19)14(17)12-5-3-11(4-6-12)9-22(2,20)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).