4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 63720294

IUPAC4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO3S/c1-9-4-5-11(20-3)6-12(9)14(17)16-7-10(2)13(8-16)15(18)19/h4-6,10,13H,7-8H2,1-3H3,(H,18,19)
InChIKeyCHPMHOOODKTLDU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.51
Rot. Bonds3

About 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63720294) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63720294
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO3S/c1-9-4-5-11(20-3)6-12(9)14(17)16-7-10(2)13(8-16)15(18)19/h4-6,10,13H,7-8H2,1-3H3,(H,18,19)
InChIKeyCHPMHOOODKTLDU-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
(2-methyl-5-methylsulfanylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42942154
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98537065
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 107013584
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (CID 63720294) is 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is CSc1ccc(C)c(C(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CHPMHOOODKTLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-4-5-11(20-3)6-12(9)14(17)16-7-10(2)13(8-16)15(18)19/h4-6,10,13H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.51, 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-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).