(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C15H19NO5S — CID 125132542

IUPAC(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cc1S(C)(=O)=O
InChIInChI=1S/C15H19NO5S/c1-10-4-5-11(8-12(10)22(3,20)21)13(17)16-7-6-15(2,9-16)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyFQWQVTKDIVBBIY-HNNXBMFYSA-N
MW325.39 g/mol
LogP1.34
Rot. Bonds3

About (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 125132542) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID125132542
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cc1S(C)(=O)=O
InChIInChI=1S/C15H19NO5S/c1-10-4-5-11(8-12(10)22(3,20)21)13(17)16-7-6-15(2,9-16)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyFQWQVTKDIVBBIY-HNNXBMFYSA-N
XLogP1.34
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
CID 118473535
3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688166
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256273
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148756
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
3-methyl-1-[4-(2-methylpropylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256710
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 125132542) is (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cc1S(C)(=O)=O.
What is the InChIKey of (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FQWQVTKDIVBBIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10-4-5-11(8-12(10)22(3,20)21)13(17)16-7-6-15(2,9-16)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125132542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).