1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride

C9H19ClN2OS — CID 119410118

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCSCC(C)C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-7(6-13-2)9(12)11-4-3-8(10)5-11;/h7-8H,3-6,10H2,1-2H3;1H/t7?,8-;/m1./s1
InChIKeyWRAQRTMDEIVKEI-LTTWWRRRSA-N
MW238.78 g/mol
LogP0.97
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 119410118) has the molecular formula C9H19ClN2OS and a molecular weight of 238.78 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
PubChem CID119410118
Molecular FormulaC9H19ClN2OS
Molecular Weight238.78 g/mol
Exact Mass238.09
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCSCC(C)C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-7(6-13-2)9(12)11-4-3-8(10)5-11;/h7-8H,3-6,10H2,1-2H3;1H/t7?,8-;/m1./s1
InChIKeyWRAQRTMDEIVKEI-LTTWWRRRSA-N
XLogP0.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119484101
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119410247
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119395667
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119622420
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81469316
1-[(3S)-3-aminopyrrolidin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one;hydrochloride
CID 119934179
1-(3-aminopyrrolidin-1-yl)-2-propylpentan-1-one
CID 82987887
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-cyclohexyl-2-methylpropan-1-one;hydrochloride
CID 119485730

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride (CID 119410118) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride is CSCC(C)C(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is WRAQRTMDEIVKEI-LTTWWRRRSA-N. The full InChI is InChI=1S/C9H18N2OS.ClH/c1-7(6-13-2)9(12)11-4-3-8(10)5-11;/h7-8H,3-6,10H2,1-2H3;1H/t7?,8-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 238.78 g/mol, XLogP of 0.97, 3 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-methyl-3-methylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119410118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).