1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride

C8H14ClF3N2O — CID 119934179

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CC[C@H](N)C1)C(F)(F)F.Cl
InChIInChI=1S/C8H13F3N2O.ClH/c1-5(8(9,10)11)7(14)13-3-2-6(12)4-13;/h5-6H,2-4,12H2,1H3;1H/t5?,6-;/m0./s1
InChIKeyZNIVRQRXCVKGDO-PQAGPIFVSA-N
MW246.66 g/mol
LogP1.17
Rot. Bonds1

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride (PubChem CID 119934179) has the molecular formula C8H14ClF3N2O and a molecular weight of 246.66 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
PubChem CID119934179
Molecular FormulaC8H14ClF3N2O
Molecular Weight246.66 g/mol
Exact Mass246.07
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CC[C@H](N)C1)C(F)(F)F.Cl
InChIInChI=1S/C8H13F3N2O.ClH/c1-5(8(9,10)11)7(14)13-3-2-6(12)4-13;/h5-6H,2-4,12H2,1H3;1H/t5?,6-;/m0./s1
InChIKeyZNIVRQRXCVKGDO-PQAGPIFVSA-N
XLogP1.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride with MolForge

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Related Compounds

1-(3-aminopiperidin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
CID 119377592
3,3,3-trifluoro-2-methyl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 119413662
1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
CID 103514259
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81469316
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118
1-(4-aminopiperidin-1-yl)-2,3,3-trimethylbutan-1-one
CID 119374050
1-(3-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308956
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119410179
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308950
1-(3-aminopyrrolidin-1-yl)-2-propylpentan-1-one
CID 82987887

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride (CID 119934179) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride is CC(C(=O)N1CC[C@H](N)C1)C(F)(F)F.Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride?
The InChIKey is ZNIVRQRXCVKGDO-PQAGPIFVSA-N. The full InChI is InChI=1S/C8H13F3N2O.ClH/c1-5(8(9,10)11)7(14)13-3-2-6(12)4-13;/h5-6H,2-4,12H2,1H3;1H/t5?,6-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride has a molecular weight of 246.66 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 119934179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).