1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

C7H11F3N2OS — CID 119410017

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESN[C@@H]1CCN(C(=O)CSC(F)(F)F)C1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)14-4-6(13)12-2-1-5(11)3-12/h5H,1-4,11H2/t5-/m1/s1
InChIKeyLKNTXYSTOXEFMW-RXMQYKEDSA-N
MW228.24 g/mol
LogP0.80
Rot. Bonds2

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 119410017) has the molecular formula C7H11F3N2OS and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
PubChem CID119410017
Molecular FormulaC7H11F3N2OS
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESN[C@@H]1CCN(C(=O)CSC(F)(F)F)C1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)14-4-6(13)12-2-1-5(11)3-12/h5H,1-4,11H2/t5-/m1/s1
InChIKeyLKNTXYSTOXEFMW-RXMQYKEDSA-N
XLogP0.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 119373587
1-(3-aminopyrrolidin-1-yl)-2-cyclopropylsulfanylethanone
CID 84669604
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 119517514
3-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 131176631
3-amino-1-(3-aminopyrrolidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 130609463
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 16776828
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamic acid
CID 146225835
[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 135240082
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-(3-aminopyrrolidin-1-yl)-3-methoxy-3-methylbutan-1-one
CID 103021399

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (CID 119410017) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is N[C@@H]1CCN(C(=O)CSC(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is LKNTXYSTOXEFMW-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11F3N2OS/c8-7(9,10)14-4-6(13)12-2-1-5(11)3-12/h5H,1-4,11H2/t5-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 228.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 119410017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).