4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

C14H17NO3S — CID 63721880

IUPAC4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCSc1ccccc1C(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C14H17NO3S/c1-9-7-15(8-11(9)14(17)18)13(16)10-5-3-4-6-12(10)19-2/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyKEWUAYCCDDWMPW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.20
Rot. Bonds3

About 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63721880) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63721880
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCSc1ccccc1C(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C14H17NO3S/c1-9-7-15(8-11(9)14(17)18)13(16)10-5-3-4-6-12(10)19-2/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyKEWUAYCCDDWMPW-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722076
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120951941
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
(4-amino-3-methylpiperidin-1-yl)-(2-methylsulfanylphenyl)methanone;hydrochloride
CID 119592341
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98537065
1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 107013584
(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112300
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (CID 63721880) is 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is CSc1ccccc1C(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KEWUAYCCDDWMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-7-15(8-11(9)14(17)18)13(16)10-5-3-4-6-12(10)19-2/h3-6,9,11H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).