(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one

C12H24N2OS — CID 104908334

IUPAC(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC(C)C1C
InChIInChI=1S/C12H24N2OS/c1-9-5-4-7-14(10(9)2)12(15)11(13)6-8-16-3/h9-11H,4-8,13H2,1-3H3/t9?,10?,11-/m1/s1
InChIKeyLGKHSYGFQMDLFA-VQXHTEKXSA-N
MW244.40 g/mol
LogP1.71
Rot. Bonds4

About (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 104908334) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID104908334
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC(C)C1C
InChIInChI=1S/C12H24N2OS/c1-9-5-4-7-14(10(9)2)12(15)11(13)6-8-16-3/h9-11H,4-8,13H2,1-3H3/t9?,10?,11-/m1/s1
InChIKeyLGKHSYGFQMDLFA-VQXHTEKXSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
CID 103831675
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
CID 54233677
(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
CID 104908618
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104907803
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylpentan-1-one
CID 104903392
(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
CID 114085704
2-amino-1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 62123034
ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
CID 104907897
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 104906985
3-amino-1-(2,3-dimethylpiperidin-1-yl)-2-methylpropan-1-one
CID 55211075

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one (CID 104908334) is (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCCC(C)C1C.
What is the InChIKey of (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is LGKHSYGFQMDLFA-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-9-5-4-7-14(10(9)2)12(15)11(13)6-8-16-3/h9-11H,4-8,13H2,1-3H3/t9?,10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 244.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104908334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).