1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C14H15F2NO3S — CID 63722076

IUPAC1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2SC(F)F)CC1C(=O)O
InChIInChI=1S/C14H15F2NO3S/c1-8-6-17(7-10(8)13(19)20)12(18)9-4-2-3-5-11(9)21-14(15)16/h2-5,8,10,14H,6-7H2,1H3,(H,19,20)
InChIKeyCMHZTIAFOZXWKO-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.79
Rot. Bonds4

About 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63722076) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63722076
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2SC(F)F)CC1C(=O)O
InChIInChI=1S/C14H15F2NO3S/c1-8-6-17(7-10(8)13(19)20)12(18)9-4-2-3-5-11(9)21-14(15)16/h2-5,8,10,14H,6-7H2,1H3,(H,19,20)
InChIKeyCMHZTIAFOZXWKO-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63106593
(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
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
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
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63722076) is 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2ccccc2SC(F)F)CC1C(=O)O.
What is the InChIKey of 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CMHZTIAFOZXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c1-8-6-17(7-10(8)13(19)20)12(18)9-4-2-3-5-11(9)21-14(15)16/h2-5,8,10,14H,6-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 315.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63722076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).