1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride

C15H23ClN2OS — CID 119412196

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCc1ccc(SCCC(=O)N2CC[C@@H](N)C2)cc1C.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-11-3-4-14(9-12(11)2)19-8-6-15(18)17-7-5-13(16)10-17;/h3-4,9,13H,5-8,10,16H2,1-2H3;1H/t13-;/m1./s1
InChIKeyYPVBNRUYRIXBMY-BTQNPOSSSA-N
MW314.88 g/mol
LogP2.77
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119412196) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119412196
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCc1ccc(SCCC(=O)N2CC[C@@H](N)C2)cc1C.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-11-3-4-14(9-12(11)2)19-8-6-15(18)17-7-5-13(16)10-17;/h3-4,9,13H,5-8,10,16H2,1-2H3;1H/t13-;/m1./s1
InChIKeyYPVBNRUYRIXBMY-BTQNPOSSSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 95787705
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119477664
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride (CID 119412196) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride is Cc1ccc(SCCC(=O)N2CC[C@@H](N)C2)cc1C.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is YPVBNRUYRIXBMY-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-11-3-4-14(9-12(11)2)19-8-6-15(18)17-7-5-13(16)10-17;/h3-4,9,13H,5-8,10,16H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 2.77, 4 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]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119412196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).