1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone

C14H16F3NO3S — CID 165116718

IUPAC1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@]1(C)CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO3S/c1-10(19)13(2)7-8-18(9-13)22(20,21)12-5-3-11(4-6-12)14(15,16)17/h3-6H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyMODDPKDZXYQWTH-CYBMUJFWSA-N
MW335.35 g/mol
LogP2.70
Rot. Bonds3

About 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone

1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone (PubChem CID 165116718) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone
PubChem CID165116718
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@]1(C)CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO3S/c1-10(19)13(2)7-8-18(9-13)22(20,21)12-5-3-11(4-6-12)14(15,16)17/h3-6H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyMODDPKDZXYQWTH-CYBMUJFWSA-N
XLogP2.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 560957
1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
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CID 3109998
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
3-Fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 89797961
(2S)-2-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 49852165
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269
N-(2-(4-Fluorophenyl)allyl)-4-methyl-N-((1-methyl-3-oxocyclobutyl)methyl)benzenesulfonamide
CID 74627737
(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine
CID 91141571
(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one
CID 125483189
1-(4-Methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 131848112

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone (CID 165116718) is 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone is CC(=O)[C@]1(C)CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
The InChIKey is MODDPKDZXYQWTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-10(19)13(2)7-8-18(9-13)22(20,21)12-5-3-11(4-6-12)14(15,16)17/h3-6H,7-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone?
1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone has a molecular weight of 335.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 165116718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).