4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 63721525

IUPAC4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO3S/c1-10-7-16(8-13(10)15(18)19)14(17)12-5-3-4-11(6-12)9-20-2/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyZDPXYBDWEFIOAG-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.34
Rot. Bonds4

About 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63721525) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID63721525
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO3S/c1-10-7-16(8-13(10)15(18)19)14(17)12-5-3-4-11(6-12)9-20-2/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyZDPXYBDWEFIOAG-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
CID 102934385
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 63123560
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359431
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582
(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953537
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 63721525) is 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is CSCc1cccc(C(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZDPXYBDWEFIOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-7-16(8-13(10)15(18)19)14(17)12-5-3-4-11(6-12)9-20-2/h3-6,10,13H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).