1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone

C13H16F2N2O3S — CID 119410753

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESN[C@@H]1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C13H16F2N2O3S/c14-13(15)21(19,20)11-3-1-9(2-4-11)7-12(18)17-6-5-10(16)8-17/h1-4,10,13H,5-8,16H2/t10-/m1/s1
InChIKeyFFSXNYSLECOSQM-SNVBAGLBSA-N
MW318.34 g/mol
LogP0.79
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone (PubChem CID 119410753) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
PubChem CID119410753
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESN[C@@H]1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C13H16F2N2O3S/c14-13(15)21(19,20)11-3-1-9(2-4-11)7-12(18)17-6-5-10(16)8-17/h1-4,10,13H,5-8,16H2/t10-/m1/s1
InChIKeyFFSXNYSLECOSQM-SNVBAGLBSA-N
XLogP0.79
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
2-[4-(difluoromethylsulfonyl)phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119561309
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 167836873
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 119410098
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-(3-aminopyrrolidin-1-yl)-2-(1H-indol-6-yl)ethanone
CID 112530782
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone (CID 119410753) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone is N[C@@H]1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The InChIKey is FFSXNYSLECOSQM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c14-13(15)21(19,20)11-3-1-9(2-4-11)7-12(18)17-6-5-10(16)8-17/h1-4,10,13H,5-8,16H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone has a molecular weight of 318.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 119410753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).