1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid

C15H19F2NO4S — CID 146131415

IUPAC1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1C(C(=O)O)CCN1S(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C15H19F2NO4S/c1-9(2)13-12(15(19)20)7-8-18(13)23(21,22)11-5-3-10(4-6-11)14(16)17/h3-6,9,12-14H,7-8H2,1-2H3,(H,19,20)
InChIKeyIAKXUVXAXQJVPA-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid

1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 146131415) has the molecular formula C15H19F2NO4S and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID146131415
Molecular FormulaC15H19F2NO4S
Molecular Weight347.38 g/mol
Exact Mass347.10
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1C(C(=O)O)CCN1S(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C15H19F2NO4S/c1-9(2)13-12(15(19)20)7-8-18(13)23(21,22)11-5-3-10(4-6-11)14(16)17/h3-6,9,12-14H,7-8H2,1-2H3,(H,19,20)
InChIKeyIAKXUVXAXQJVPA-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136541755
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 79376615
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777
1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid
CID 167916924
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
2-propan-2-yl-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 138998214
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid (CID 146131415) is 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1C(C(=O)O)CCN1S(=O)(=O)c1ccc(C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is IAKXUVXAXQJVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4S/c1-9(2)13-12(15(19)20)7-8-18(13)23(21,22)11-5-3-10(4-6-11)14(16)17/h3-6,9,12-14H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 347.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146131415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).